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NCID-ZINC05179574

 MMsINC code: MMs02445993
Type: Neutral
Formula: C18H23ClN4
SMILES:   Clc1cc2nccc(NC(C\C=N/N3CCCCC3)C)c2cc1
InChI:   InChI=1/C18H23ClN4/c1-14(7-10-21-23-11-3-2-4-12-23)22-17-8-9-20-18-13-15(19)5-6-16(17)18/h5-6,8-10,13-14H,2-4,7,11-12H2,1H3,(H,20,22)/b21-10-/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.863 g/mol  logS: -3.36764  SlogP: 4.5504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697136  Sterimol/B1: 2.25529  Sterimol/B2: 2.48201  Sterimol/B3: 5.39866
  Sterimol/B4: 9.59344  Sterimol/L: 14.8576 
 
 Surface and Volume Properties
  Accessible surface: 582.74  Positive charged surface: 380.17  Negative charged surface: 197.202  Volume: 327.5
  Hydrophobic surface: 510.516  Hydrophilic surface: 72.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.