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COMGENEX-ZINC04419988

 MMsINC code: MMs01137813
Type: Neutral
Formula: C25H28N2O2
SMILES:   O(C)c1ccc(cc1)-c1n(c(C)c(c1)C(=O)NC1CCCCC1)-c1ccccc1
InChI:   InChI=1/C25H28N2O2/c1-18-23(25(28)26-20-9-5-3-6-10-20)17-24(19-13-15-22(29-2)16-14-19)27(18)21-11-7-4-8-12-21/h4,7-8,11-17,20H,3,5-6,9-10H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -5.92219  SlogP: 5.52382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046347  Sterimol/B1: 2.43877  Sterimol/B2: 3.54852  Sterimol/B3: 3.60851
  Sterimol/B4: 10.3182  Sterimol/L: 17.4705 
 
 Surface and Volume Properties
  Accessible surface: 688.04  Positive charged surface: 474.147  Negative charged surface: 213.893  Volume: 397.75
  Hydrophobic surface: 641.528  Hydrophilic surface: 46.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.