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OTAVA-ZINC06143357

 MMsINC code: MMs02605691
Type: Neutral
Formula: C28H29N3O2
SMILES:   O(c1cc2c(nc(C)c(CN3CCN(CC3)Cc3ccccc3)c2O)cc1)c1ccccc1
InChI:   InChI=1/C28H29N3O2/c1-21-26(20-31-16-14-30(15-17-31)19-22-8-4-2-5-9-22)28(32)25-18-24(12-13-27(25)29-21)33-23-10-6-3-7-11-23/h2-13,18H,14-17,19-20H2,1H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.559 g/mol  logS: -5.39365  SlogP: 5.89172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053729  Sterimol/B1: 2.23891  Sterimol/B2: 3.32784  Sterimol/B3: 4.38046
  Sterimol/B4: 11.1406  Sterimol/L: 19.6752 
 
 Surface and Volume Properties
  Accessible surface: 746.046  Positive charged surface: 485.597  Negative charged surface: 255.578  Volume: 439.5
  Hydrophobic surface: 691.926  Hydrophilic surface: 54.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs02605692
OTAVA-ZINC06143357