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CHEMDIV-ZINC03646708

 MMsINC code: MMs00913516
Type: Neutral
Formula: C27H28N2O3
SMILES:   Oc1ccc2n(Cc3ccccc3)c(-c3ccccc3)c(c2c1CN(C)C)C(OCC)=O
InChI:   InChI=1/C27H28N2O3/c1-4-32-27(31)25-24-21(18-28(2)3)23(30)16-15-22(24)29(17-19-11-7-5-8-12-19)26(25)20-13-9-6-10-14-20/h5-16,30H,4,17-18H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.532 g/mol  logS: -5.95031  SlogP: 5.8333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198355  Sterimol/B1: 2.13106  Sterimol/B2: 2.37932  Sterimol/B3: 7.44341
  Sterimol/B4: 10.1628  Sterimol/L: 14.3592 
 
 Surface and Volume Properties
  Accessible surface: 676.768  Positive charged surface: 429.511  Negative charged surface: 243.506  Volume: 429.375
  Hydrophobic surface: 582.244  Hydrophilic surface: 94.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00913517
CHEMDIV-ZINC03646708