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COMGENEX-ZINC04462463

 MMsINC code: MMs01141142
Type: Neutral
Formula: C23H29N3O
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NCCCC)CC)c1cc(C)c(cc1)C
InChI:   InChI=1/C23H29N3O/c1-5-7-14-24-20(6-2)22-25-21-11-9-8-10-19(21)23(27)26(22)18-13-12-16(3)17(4)15-18/h8-13,15,20,24H,5-7,14H2,1-4H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.505 g/mol  logS: -6.19728  SlogP: 5.16214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223327  Sterimol/B1: 2.20638  Sterimol/B2: 2.93592  Sterimol/B3: 6.56688
  Sterimol/B4: 11.2303  Sterimol/L: 15.0808 
 
 Surface and Volume Properties
  Accessible surface: 668.358  Positive charged surface: 438.134  Negative charged surface: 230.224  Volume: 383.25
  Hydrophobic surface: 586.721  Hydrophilic surface: 81.637
 
 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


MMs01141143
COMGENEX-ZINC04462463