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COMGENEX-ZINC06707976

 MMsINC code: MMs01189817
Type: Tautomer
Formula: C25H29N3O3
SMILES:   O1CCN(CC1)CCN(C(=O)c1cc2CCOc2cc1)Cc1n(c2c(c1)cccc2)C
InChI:   InChI=1/C25H29N3O3/c1-26-22(17-19-4-2-3-5-23(19)26)18-28(10-9-27-11-14-30-15-12-27)25(29)21-6-7-24-20(16-21)8-13-31-24/h2-7,16-17H,8-15,18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -3.95337  SlogP: 3.71337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857494  Sterimol/B1: 2.11458  Sterimol/B2: 6.07201  Sterimol/B3: 6.17284
  Sterimol/B4: 8.22012  Sterimol/L: 16.7266 
 
 Surface and Volume Properties
  Accessible surface: 698.842  Positive charged surface: 510.463  Negative charged surface: 183.559  Volume: 414.5
  Hydrophobic surface: 634.695  Hydrophilic surface: 64.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01189816
COMGENEX-ZINC06707976