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IFLAB-ZINC04374279

 MMsINC code: MMs02049419
Type: Neutral
Formula: C20H21ClN4O4
SMILES:   Clc1ccc(N2CC(NC(=O)N3CCN(CC3)C(=O)c3occc3)CC2=O)cc1
InChI:   InChI=1/C20H21ClN4O4/c21-14-3-5-16(6-4-14)25-13-15(12-18(25)26)22-20(28)24-9-7-23(8-10-24)19(27)17-2-1-11-29-17/h1-6,11,15H,7-10,12-13H2,(H,22,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.865 g/mol  logS: -3.88872  SlogP: 2.2059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577  Sterimol/B1: 3.88712  Sterimol/B2: 3.90309  Sterimol/B3: 4.50452
  Sterimol/B4: 5.6531  Sterimol/L: 20.6529 
 
 Surface and Volume Properties
  Accessible surface: 668.257  Positive charged surface: 382.572  Negative charged surface: 285.685  Volume: 372
  Hydrophobic surface: 566.049  Hydrophilic surface: 102.208
 
 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.