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ENAMINE-ZINC03452974

MMsINC code: MMs01451909

Type: Neutral
Formula: C22H28N2O2
SMILES:   O1C(CN(CC1C)C(=O)C(Nc1ccccc1Cc1ccccc1)C)C
InChI:   InChI=1/C22H28N2O2/c1-16-14-24(15-17(2)26-16)22(25)18(3)23-21-12-8-7-11-20(21)13-19-9-5-4-6-10-19/h4-12,16-18,23H,13-15H2,1-3H3/t16-,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=120.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -4.32396  SlogP: 3.71357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133412  Sterimol/B1: 3.44698  Sterimol/B2: 4.07638  Sterimol/B3: 4.55591
  Sterimol/B4: 8.23738  Sterimol/L: 14.3273 
 
 Surface and Volume Properties
  Accessible surface: 632.217  Positive charged surface: 411.389  Negative charged surface: 220.829  Volume: 366
  Hydrophobic surface: 541.492  Hydrophilic surface: 90.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.