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LOPAC-ZINC01530861

 MMsINC code: MMs02125481
Type: Tautomer
Formula: C18H26ClN3
SMILES:   Clc1cc2nccc(NC(CCCN(CC)CC)C)c2cc1
InChI:   InChI=1/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.88 g/mol  logS: -3.78723  SlogP: 4.8106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169004  Sterimol/B1: 2.47488  Sterimol/B2: 5.31118  Sterimol/B3: 6.31485
  Sterimol/B4: 6.71748  Sterimol/L: 14.5828 
 
 Surface and Volume Properties
  Accessible surface: 612.88  Positive charged surface: 398.165  Negative charged surface: 209.431  Volume: 332.125
  Hydrophobic surface: 522.541  Hydrophilic surface: 90.339
 
 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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Parent related molecule:


MMs02125480
LOPAC-ZINC01530861