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COMGENEX-ZINC00736969

 MMsINC code: MMs01125931
Type: Neutral
Formula: C25H25N3O
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NCc1ccccc1)C)c1ccc(cc1)CC
InChI:   InChI=1/C25H25N3O/c1-3-19-13-15-21(16-14-19)28-24(18(2)26-17-20-9-5-4-6-10-20)27-23-12-8-7-11-22(23)25(28)29/h4-16,18,26H,3,17H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.495 g/mol  logS: -6.76051  SlogP: 5.38407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144667  Sterimol/B1: 2.25042  Sterimol/B2: 4.30532  Sterimol/B3: 4.31037
  Sterimol/B4: 12.3252  Sterimol/L: 15.8726 
 
 Surface and Volume Properties
  Accessible surface: 687.71  Positive charged surface: 415.921  Negative charged surface: 271.789  Volume: 393.875
  Hydrophobic surface: 595.949  Hydrophilic surface: 91.761
 
 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


MMs01125932
COMGENEX-ZINC00736969