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PUBCHEM-ZINC02520049

 MMsINC code: MMs02892186
Type: Neutral
Formula: C27H25FN4O3
SMILES:   Fc1ccc(OCC(=O)N\N=C\c2cn(nc2-c2ccc(OCCC)cc2)-c2ccccc2)cc1
InChI:   InChI=1/C27H25FN4O3/c1-2-16-34-24-12-8-20(9-13-24)27-21(18-32(31-27)23-6-4-3-5-7-23)17-29-30-26(33)19-35-25-14-10-22(28)11-15-25/h3-15,17-18H,2,16,19H2,1H3,(H,30,33)/b29-17+

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Potential Energy
Epot(MMFF94)=148.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.52 g/mol  logS: -7.0384  SlogP: 4.9963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145524  Sterimol/B1: 2.11893  Sterimol/B2: 2.5455  Sterimol/B3: 4.04445
  Sterimol/B4: 13.6276  Sterimol/L: 22.5427 
 
 Surface and Volume Properties
  Accessible surface: 820.24  Positive charged surface: 482.172  Negative charged surface: 338.068  Volume: 449.875
  Hydrophobic surface: 693.062  Hydrophilic surface: 127.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.