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COMGENEX-ZINC06777055

 MMsINC code: MMs01209339
Type: Neutral
Formula: C21H29FN2O3
SMILES:   Fc1ccc(cc1)C(=O)N1C(COC12CCC(CC2)C)C(=O)NCC(C)C
InChI:   InChI=1/C21H29FN2O3/c1-14(2)12-23-19(25)18-13-27-21(10-8-15(3)9-11-21)24(18)20(26)16-4-6-17(22)7-5-16/h4-7,14-15,18H,8-13H2,1-3H3,(H,23,25)/t15-,18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=265.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.472 g/mol  logS: -4.95712  SlogP: 3.3453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947193  Sterimol/B1: 3.36192  Sterimol/B2: 4.2103  Sterimol/B3: 4.55896
  Sterimol/B4: 6.61858  Sterimol/L: 15.8306 
 
 Surface and Volume Properties
  Accessible surface: 577.103  Positive charged surface: 388.524  Negative charged surface: 188.579  Volume: 358.5
  Hydrophobic surface: 487.189  Hydrophilic surface: 89.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.