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ASINEX-ZINC01358476

 MMsINC code: MMs00245211
Type: Neutral
Formula: C18H21ClN4O
SMILES:   Clc1cc(ccc1)CNC(=O)C1CCCN(C1)c1nc(ccn1)C
InChI:   InChI=1/C18H21ClN4O/c1-13-7-8-20-18(22-13)23-9-3-5-15(12-23)17(24)21-11-14-4-2-6-16(19)10-14/h2,4,6-8,10,15H,3,5,9,11-12H2,1H3,(H,21,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.846 g/mol  logS: -4.1139  SlogP: 3.23762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622974  Sterimol/B1: 2.98505  Sterimol/B2: 3.82439  Sterimol/B3: 4.24119
  Sterimol/B4: 7.68329  Sterimol/L: 16.1235 
 
 Surface and Volume Properties
  Accessible surface: 623.587  Positive charged surface: 403.934  Negative charged surface: 219.653  Volume: 327.5
  Hydrophobic surface: 556.066  Hydrophilic surface: 67.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.