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COMGENEX-ZINC06689347

 MMsINC code: MMs01184467
Type: Neutral
Formula: C23H25N3O
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1)C)CC=C)c1ccc(cc1)C
InChI:   InChI=1/C23H25N3O/c1-4-13-26(23(27)21-10-8-18(2)9-11-21)17-22-24-12-14-25(22)16-20-7-5-6-19(3)15-20/h4-12,14-15H,1,13,16-17H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.473 g/mol  logS: -4.73494  SlogP: 4.90944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803424  Sterimol/B1: 3.12253  Sterimol/B2: 4.92106  Sterimol/B3: 5.27675
  Sterimol/B4: 6.56397  Sterimol/L: 17.788 
 
 Surface and Volume Properties
  Accessible surface: 647.197  Positive charged surface: 399.386  Negative charged surface: 247.81  Volume: 373.875
  Hydrophobic surface: 543.609  Hydrophilic surface: 103.588
 
 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.