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ANALYTICONDISCOVERY-ZINC05397739

 MMsINC code: MMs00036091
Type: Neutral
Formula: C31H30N4O2
SMILES:   O=C1N2C(C3CC(CN(C3)Cc3ccc(cc3)-c3ncccc3)C2)=C(C=C1)c1ccc(NC(
=O)C)cc1
InChI:   InChI=1/C31H30N4O2/c1-21(36)33-27-11-9-24(10-12-27)28-13-14-30(37)35-19-23-16-26(31(28)35)20-34(18-23)17-22-5-7-25(8-6-22)29-4-2-3-15-32-29/h2-15,23,26H,16-20H2,1H3,(H,33,36)/t23-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.607 g/mol  logS: -6.00518  SlogP: 5.2348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209746  Sterimol/B1: 2.50894  Sterimol/B2: 3.92301  Sterimol/B3: 6.40697
  Sterimol/B4: 11.6856  Sterimol/L: 15.2718 
 
 Surface and Volume Properties
  Accessible surface: 734.46  Positive charged surface: 491.367  Negative charged surface: 240.212  Volume: 479.125
  Hydrophobic surface: 631.674  Hydrophilic surface: 102.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00036092
ANALYTICONDISCOVERY-ZINC05397739