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KEYORGANICS-ZINC01396790

 MMsINC code: MMs02103665
Type: Neutral
Formula: C19H21ClN4O3
SMILES:   Clc1nnc(N2CCC3(OCCN3C(=O)c3ccc(OC)cc3)CC2)cc1
InChI:   InChI=1/C19H21ClN4O3/c1-26-15-4-2-14(3-5-15)18(25)24-12-13-27-19(24)8-10-23(11-9-19)17-7-6-16(20)21-22-17/h2-7H,8-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.855 g/mol  logS: -4.18846  SlogP: 2.6077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051579  Sterimol/B1: 2.56603  Sterimol/B2: 3.42551  Sterimol/B3: 3.93886
  Sterimol/B4: 6.62267  Sterimol/L: 21.468 
 
 Surface and Volume Properties
  Accessible surface: 623.53  Positive charged surface: 385.602  Negative charged surface: 237.927  Volume: 346.375
  Hydrophobic surface: 528.129  Hydrophilic surface: 95.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.