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COMGENEX-ZINC06771058

 MMsINC code: MMs01204032
Type: Neutral
Formula: C23H31FN4O2
SMILES:   Fc1ccccc1C1N(CCn2c1ccc2)C(=O)CN(CC(C)C)C(=O)NCCC
InChI:   InChI=1/C23H31FN4O2/c1-4-11-25-23(30)27(15-17(2)3)16-21(29)28-14-13-26-12-7-10-20(26)22(28)18-8-5-6-9-19(18)24/h5-10,12,17,22H,4,11,13-16H2,1-3H3,(H,25,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.525 g/mol  logS: -3.29442  SlogP: 3.9983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172062  Sterimol/B1: 2.88339  Sterimol/B2: 3.07942  Sterimol/B3: 6.77372
  Sterimol/B4: 8.73397  Sterimol/L: 16.7503 
 
 Surface and Volume Properties
  Accessible surface: 689.736  Positive charged surface: 467.208  Negative charged surface: 222.527  Volume: 412.5
  Hydrophobic surface: 578.656  Hydrophilic surface: 111.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.