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COMGENEX-ZINC06710198

 MMsINC code: MMs01190837
Type: Neutral
Formula: C25H29NO2
SMILES:   OC(=O)CC(C1CCCCC1)c1c2c(n(c1)Cc1ccc(cc1)C)cccc2
InChI:   InChI=1/C25H29NO2/c1-18-11-13-19(14-12-18)16-26-17-23(21-9-5-6-10-24(21)26)22(15-25(27)28)20-7-3-2-4-8-20/h5-6,9-14,17,20,22H,2-4,7-8,15-16H2,1H3,(H,27,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.512 g/mol  logS: -6.71268  SlogP: 6.40302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207627  Sterimol/B1: 3.54919  Sterimol/B2: 4.52954  Sterimol/B3: 4.7596
  Sterimol/B4: 8.2741  Sterimol/L: 14.4797 
 
 Surface and Volume Properties
  Accessible surface: 650.048  Positive charged surface: 433.613  Negative charged surface: 215.88  Volume: 391.125
  Hydrophobic surface: 555.967  Hydrophilic surface: 94.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01190838
COMGENEX-ZINC06710198