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ASINEX-ZINC04861833

 MMsINC code: MMs00388511
Type: Neutral
Formula: C20H21ClN4O
SMILES:   Clc1ccc(NC(=O)N2CC(CCC2)c2[nH]c3c(n2)cc(cc3)C)cc1
InChI:   InChI=1/C20H21ClN4O/c1-13-4-9-17-18(11-13)24-19(23-17)14-3-2-10-25(12-14)20(26)22-16-7-5-15(21)6-8-16/h4-9,11,14H,2-3,10,12H2,1H3,(H,22,26)(H,23,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.868 g/mol  logS: -5.03824  SlogP: 4.93622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458232  Sterimol/B1: 2.69197  Sterimol/B2: 3.90767  Sterimol/B3: 5.04989
  Sterimol/B4: 6.64214  Sterimol/L: 20.651 
 
 Surface and Volume Properties
  Accessible surface: 642.496  Positive charged surface: 374.025  Negative charged surface: 268.471  Volume: 344.75
  Hydrophobic surface: 570.931  Hydrophilic surface: 71.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.