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IFLAB-ZINC04170214

 MMsINC code: MMs02025013
Type: Tautomer
Formula: C24H25N3O4
SMILES:   O1CCN(CC1)CCN1C(\C(=C(/O)\C=C\c2ccccc2)\C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C24H25N3O4/c28-20(9-8-18-5-2-1-3-6-18)21-22(19-7-4-10-25-17-19)27(24(30)23(21)29)12-11-26-13-15-31-16-14-26/h1-10,17,22,28H,11-16H2/b9-8+,21-20-/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -3.29965  SlogP: 2.4872  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113364  Sterimol/B1: 2.44848  Sterimol/B2: 3.22675  Sterimol/B3: 6.65448
  Sterimol/B4: 8.72758  Sterimol/L: 18.5758 
 
 Surface and Volume Properties
  Accessible surface: 677.081  Positive charged surface: 444.828  Negative charged surface: 232.253  Volume: 403.125
  Hydrophobic surface: 538.709  Hydrophilic surface: 138.372
 
 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:


MMs02025011
IFLAB-ZINC04170214