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ENAMINE-ZINC03358261

 MMsINC code: MMs01394244
Type: Tautomer
Formula: C18H25ClN4O3
SMILES:   Clc1ccc(cc1)C1(NC(=O)N(CN(CC(=O)NC(C)C)CC)C1=O)C
InChI:   InChI=1/C18H25ClN4O3/c1-5-22(10-15(24)20-12(2)3)11-23-16(25)18(4,21-17(23)26)13-6-8-14(19)9-7-13/h6-9,12H,5,10-11H2,1-4H3,(H,20,24)(H,21,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.876 g/mol  logS: -3.62148  SlogP: 2.2225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194603  Sterimol/B1: 2.16861  Sterimol/B2: 2.51387  Sterimol/B3: 6.82595
  Sterimol/B4: 10.5422  Sterimol/L: 14.5841 
 
 Surface and Volume Properties
  Accessible surface: 639.899  Positive charged surface: 384.686  Negative charged surface: 255.214  Volume: 357.625
  Hydrophobic surface: 453.957  Hydrophilic surface: 185.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01394243
ENAMINE-ZINC03358261