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ENAMINE-ZINC06851586

 MMsINC code: MMs01706428
Type: Tautomer
Formula: C23H25N3O3
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H25N3O3/c27-23(8-6-18-14-24-20-4-2-1-3-19(18)20)26-11-9-25(10-12-26)15-17-5-7-21-22(13-17)29-16-28-21/h1-5,7,13-14,24H,6,8-12,15-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -3.42804  SlogP: 3.43997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758872  Sterimol/B1: 2.53779  Sterimol/B2: 3.25266  Sterimol/B3: 6.18663
  Sterimol/B4: 7.14909  Sterimol/L: 18.9643 
 
 Surface and Volume Properties
  Accessible surface: 683.211  Positive charged surface: 473.533  Negative charged surface: 204.959  Volume: 379.625
  Hydrophobic surface: 541.538  Hydrophilic surface: 141.673
 
 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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Parent related molecule:


MMs01706427
ENAMINE-ZINC06851586