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ENAMINE-ZINC03464115

 MMsINC code: MMs01458669
Type: Neutral
Formula: C17H21ClN4O4
SMILES:   Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NC(=O)NC(C)C)C1=O)CC
InChI:   InChI=1/C17H21ClN4O4/c1-4-17(11-5-7-12(18)8-6-11)14(24)22(16(26)21-17)9-13(23)20-15(25)19-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,21,26)(H2,19,20,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.832 g/mol  logS: -4.12118  SlogP: 2.0428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681567  Sterimol/B1: 2.02495  Sterimol/B2: 3.52244  Sterimol/B3: 4.32137
  Sterimol/B4: 10.2306  Sterimol/L: 15.9592 
 
 Surface and Volume Properties
  Accessible surface: 631.101  Positive charged surface: 355.193  Negative charged surface: 275.907  Volume: 338.625
  Hydrophobic surface: 406.268  Hydrophilic surface: 224.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.