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PHARMEK-ZINC04311045

 MMsINC code: MMs02624333
Type: Tautomer
Formula: C23H25N3O4
SMILES:   O1CCN(CC1)CCN1C(\C(=C(/O)\c2ccc(cc2)C)\C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C23H25N3O4/c1-16-4-6-17(7-5-16)21(27)19-20(18-3-2-8-24-15-18)26(23(29)22(19)28)10-9-25-11-13-30-14-12-25/h2-8,15,20,27H,9-14H2,1H3/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -3.26775  SlogP: 2.23942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127331  Sterimol/B1: 2.27563  Sterimol/B2: 3.20881  Sterimol/B3: 5.5024
  Sterimol/B4: 9.22281  Sterimol/L: 16.079 
 
 Surface and Volume Properties
  Accessible surface: 620.52  Positive charged surface: 440.829  Negative charged surface: 179.692  Volume: 387.625
  Hydrophobic surface: 480.896  Hydrophilic surface: 139.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs02624332
PHARMEK-ZINC04311045