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COMGENEX-ZINC06689181

 MMsINC code: MMs01184277
Type: Neutral
Formula: C23H25N3O
SMILES:   O=C(N(Cc1nccn1Cc1ccccc1C)C1CC1)c1ccc(cc1)C
InChI:   InChI=1/C23H25N3O/c1-17-7-9-19(10-8-17)23(27)26(21-11-12-21)16-22-24-13-14-25(22)15-20-6-4-3-5-18(20)2/h3-10,13-14,21H,11-12,15-16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.473 g/mol  logS: -4.79109  SlogP: 4.88584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179005  Sterimol/B1: 2.34836  Sterimol/B2: 5.0024  Sterimol/B3: 5.4774
  Sterimol/B4: 9.53698  Sterimol/L: 14.9971 
 
 Surface and Volume Properties
  Accessible surface: 633.402  Positive charged surface: 392.797  Negative charged surface: 240.605  Volume: 369.625
  Hydrophobic surface: 543.288  Hydrophilic surface: 90.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.