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PUBCHEM-ZINC03772943

 MMsINC code: MMs03075617
Type: Neutral
Formula: C27H29FN6O2
SMILES:   Fc1ccccc1CN(C(C(=O)Nc1ccc(N(C)C)cc1)(C)C)C(=O)Cn1nnc2c1cccc2
InChI:   InChI=1/C27H29FN6O2/c1-27(2,26(36)29-20-13-15-21(16-14-20)32(3)4)33(17-19-9-5-6-10-22(19)28)25(35)18-34-24-12-8-7-11-23(24)30-31-34/h5-16H,17-18H2,1-4H3,(H,29,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.567 g/mol  logS: -5.75839  SlogP: 4.6153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127434  Sterimol/B1: 2.30994  Sterimol/B2: 3.88953  Sterimol/B3: 7.00174
  Sterimol/B4: 7.85341  Sterimol/L: 19.662 
 
 Surface and Volume Properties
  Accessible surface: 726.455  Positive charged surface: 455.694  Negative charged surface: 270.761  Volume: 463.125
  Hydrophobic surface: 606.879  Hydrophilic surface: 119.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.