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ASINEX-ZINC00852732

 MMsINC code: MMs00193317
Type: Neutral
Formula: C21H24N2O4
SMILES:   O(CC)c1ccc(NC(=O)C2N(CCC2)C(OCc2ccccc2)=O)cc1
InChI:   InChI=1/C21H24N2O4/c1-2-26-18-12-10-17(11-13-18)22-20(24)19-9-6-14-23(19)21(25)27-15-16-7-4-3-5-8-16/h3-5,7-8,10-13,19H,2,6,9,14-15H2,1H3,(H,22,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -4.42824  SlogP: 4.0914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507969  Sterimol/B1: 2.53848  Sterimol/B2: 3.5945  Sterimol/B3: 3.80935
  Sterimol/B4: 8.61355  Sterimol/L: 20.358 
 
 Surface and Volume Properties
  Accessible surface: 691.975  Positive charged surface: 458.994  Negative charged surface: 232.981  Volume: 361.5
  Hydrophobic surface: 597.143  Hydrophilic surface: 94.832
 
 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.