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PUBCHEM-ZINC03607357

 MMsINC code: MMs03020512
Type: Neutral
Formula: C23H27N3O2
SMILES:   O(C)c1cc2c([nH]cc2CCN2CCC(NC(=O)c3ccccc3)CC2)cc1
InChI:   InChI=1/C23H27N3O2/c1-28-20-7-8-22-21(15-20)18(16-24-22)9-12-26-13-10-19(11-14-26)25-23(27)17-5-3-2-4-6-17/h2-8,15-16,19,24H,9-14H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -4.15093  SlogP: 3.61337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242215  Sterimol/B1: 2.5735  Sterimol/B2: 2.72309  Sterimol/B3: 3.97739
  Sterimol/B4: 8.21852  Sterimol/L: 21.253 
 
 Surface and Volume Properties
  Accessible surface: 696.582  Positive charged surface: 479.652  Negative charged surface: 212.067  Volume: 381
  Hydrophobic surface: 600.734  Hydrophilic surface: 95.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03020513
PUBCHEM-ZINC03607357