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COMGENEX-ZINC04664967

 MMsINC code: MMs01153065
Type: Neutral
Formula: C25H27N3O
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NCCC(C)C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H27N3O/c1-17(2)14-15-26-18(3)24-27-23-11-7-6-10-22(23)25(29)28(24)21-13-12-19-8-4-5-9-20(19)16-21/h4-13,16-18,26H,14-15H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.511 g/mol  logS: -7.44077  SlogP: 5.5544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126544  Sterimol/B1: 3.32877  Sterimol/B2: 5.10747  Sterimol/B3: 8.00021
  Sterimol/B4: 8.31805  Sterimol/L: 14.8159 
 
 Surface and Volume Properties
  Accessible surface: 687.635  Positive charged surface: 423.334  Negative charged surface: 256.042  Volume: 394.25
  Hydrophobic surface: 579.395  Hydrophilic surface: 108.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01153066
COMGENEX-ZINC04664967