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CHEMSTAR-ZINC04064050

 MMsINC code: MMs01092644
Type: Neutral
Formula: C27H27N5O3
SMILES:   O(C)c1ccccc1N1CCN(CC1)Cc1ccc(cc1)C(=O)N\N=C/1\c2c(NC\1=O)ccc
c2
InChI:   InChI=1/C27H27N5O3/c1-35-24-9-5-4-8-23(24)32-16-14-31(15-17-32)18-19-10-12-20(13-11-19)26(33)30-29-25-21-6-2-3-7-22(21)28-27(25)34/h2-13H,14-18H2,1H3,(H,30,33)(H,28,29,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=227.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.545 g/mol  logS: -5.9803  SlogP: 3.37  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521153  Sterimol/B1: 2.49464  Sterimol/B2: 4.4916  Sterimol/B3: 5.90202
  Sterimol/B4: 6.20132  Sterimol/L: 24.074 
 
 Surface and Volume Properties
  Accessible surface: 793.8  Positive charged surface: 532.358  Negative charged surface: 261.443  Volume: 451.75
  Hydrophobic surface: 635.049  Hydrophilic surface: 158.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01092645
CHEMSTAR-ZINC04064050