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CHEMDIV-ZINC04972152

 MMsINC code: MMs00976872
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C1N(c2c(cccc2)C(=NC1C)c1ccccc1)CC(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C26H29N3O2/c1-19-26(31)29(18-24(30)27-17-16-20-10-4-2-5-11-20)23-15-9-8-14-22(23)25(28-19)21-12-6-3-7-13-21/h3,6-10,12-15,19H,2,4-5,11,16-18H2,1H3,(H,27,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -6.26453  SlogP: 4.2658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173939  Sterimol/B1: 2.09694  Sterimol/B2: 3.15305  Sterimol/B3: 8.94577
  Sterimol/B4: 9.05094  Sterimol/L: 15.9725 
 
 Surface and Volume Properties
  Accessible surface: 724.559  Positive charged surface: 489.059  Negative charged surface: 235.5  Volume: 421.375
  Hydrophobic surface: 624.7  Hydrophilic surface: 99.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.