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COMGENEX-ZINC06712625

 MMsINC code: MMs01191984
Type: Neutral
Formula: C23H30FN3O3
SMILES:   Fc1cc(ccc1)C(=O)N(Cc1cc(NC(=O)C(C)C)ccc1N(C)C)CCOC
InChI:   InChI=1/C23H30FN3O3/c1-16(2)22(28)25-20-9-10-21(26(3)4)18(14-20)15-27(11-12-30-5)23(29)17-7-6-8-19(24)13-17/h6-10,13-14,16H,11-12,15H2,1-5H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.509 g/mol  logS: -4.17094  SlogP: 4.0414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137361  Sterimol/B1: 3.513  Sterimol/B2: 4.0538  Sterimol/B3: 6.0158
  Sterimol/B4: 7.87488  Sterimol/L: 18.1545 
 
 Surface and Volume Properties
  Accessible surface: 698.159  Positive charged surface: 515.991  Negative charged surface: 182.168  Volume: 410.5
  Hydrophobic surface: 606.747  Hydrophilic surface: 91.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.