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IFLAB-ZINC05258019

 MMsINC code: MMs02087109
Type: Neutral
Formula: C20H25N3O4
SMILES:   O(CCCNC(CC(=O)Nc1ccc(Nc2ccccc2)cc1)C(O)=O)C
InChI:   InChI=1/C20H25N3O4/c1-27-13-5-12-21-18(20(25)26)14-19(24)23-17-10-8-16(9-11-17)22-15-6-3-2-4-7-15/h2-4,6-11,18,21-22H,5,12-14H2,1H3,(H,23,24)(H,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -3.1964  SlogP: 2.8381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428352  Sterimol/B1: 2.39489  Sterimol/B2: 3.04162  Sterimol/B3: 4.41322
  Sterimol/B4: 10.8925  Sterimol/L: 16.1819 
 
 Surface and Volume Properties
  Accessible surface: 690.011  Positive charged surface: 478.669  Negative charged surface: 211.342  Volume: 361.625
  Hydrophobic surface: 530.14  Hydrophilic surface: 159.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.