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ASINEX-ZINC04217908

 MMsINC code: MMs00318866
Type: Neutral
Formula: C19H22ClN5O4
SMILES:   Clc1ccccc1CN(C(=O)c1onc(C(=O)N)c1N)CC(=O)NC1CCCC1
InChI:   InChI=1/C19H22ClN5O4/c20-13-8-4-1-5-11(13)9-25(10-14(26)23-12-6-2-3-7-12)19(28)17-15(21)16(18(22)27)24-29-17/h1,4-5,8,12H,2-3,6-7,9-10,21H2,(H2,22,27)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.869 g/mol  logS: -3.98089  SlogP: 1.9767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911772  Sterimol/B1: 2.49816  Sterimol/B2: 2.84027  Sterimol/B3: 5.52155
  Sterimol/B4: 8.17911  Sterimol/L: 17.9833 
 
 Surface and Volume Properties
  Accessible surface: 629.249  Positive charged surface: 415.596  Negative charged surface: 213.653  Volume: 370.125
  Hydrophobic surface: 396.588  Hydrophilic surface: 232.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.