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CHEMDIV-ZINC04995893

 MMsINC code: MMs00977638
Type: Neutral
Formula: C23H27N3O3
SMILES:   Oc1cc2c(n(c(CN3CCN(CC3)C)c2C(OCC)=O)-c2ccccc2)cc1
InChI:   InChI=1/C23H27N3O3/c1-3-29-23(28)22-19-15-18(27)9-10-20(19)26(17-7-5-4-6-8-17)21(22)16-25-13-11-24(2)12-14-25/h4-10,15,27H,3,11-14,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -3.81074  SlogP: 3.5266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182732  Sterimol/B1: 3.06572  Sterimol/B2: 4.01623  Sterimol/B3: 4.1985
  Sterimol/B4: 10.0337  Sterimol/L: 13.483 
 
 Surface and Volume Properties
  Accessible surface: 656.46  Positive charged surface: 462.535  Negative charged surface: 188.57  Volume: 391.375
  Hydrophobic surface: 545.862  Hydrophilic surface: 110.598
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00977639
CHEMDIV-ZINC04995893