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COMGENEX-ZINC06724337

 MMsINC code: MMs01194973
Type: Neutral
Formula: C23H27FN2O
SMILES:   Fc1ccc(cc1)C(CC(=O)NC(CC)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C23H27FN2O/c1-4-16(3)25-23(27)14-20(17-10-12-18(24)13-11-17)21-15-26(5-2)22-9-7-6-8-19(21)22/h6-13,15-16,20H,4-5,14H2,1-3H3,(H,25,27)/t16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.48 g/mol  logS: -4.77915  SlogP: 5.5034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205333  Sterimol/B1: 2.33027  Sterimol/B2: 5.27508  Sterimol/B3: 5.31448
  Sterimol/B4: 10.4632  Sterimol/L: 15.3055 
 
 Surface and Volume Properties
  Accessible surface: 659.444  Positive charged surface: 415.052  Negative charged surface: 240.428  Volume: 376.625
  Hydrophobic surface: 565.316  Hydrophilic surface: 94.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.