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NCID-ZINC01712668

 MMsINC code: MMs02339395
Type: Ionized
Formula: C20H31ClN3+
SMILES:   Clc1cc2ncc(C)c(NCC[NH+](CC(C)C)CC(C)C)c2cc1
InChI:   InChI=1/C20H30ClN3/c1-14(2)12-24(13-15(3)4)9-8-22-20-16(5)11-23-19-10-17(21)6-7-18(19)20/h6-7,10-11,14-15H,8-9,12-13H2,1-5H3,(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.942 g/mol  logS: -3.99964  SlogP: 3.80542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279984  Sterimol/B1: 2.11078  Sterimol/B2: 4.83571  Sterimol/B3: 5.17382
  Sterimol/B4: 9.17525  Sterimol/L: 15.3304 
 
 Surface and Volume Properties
  Accessible surface: 638.007  Positive charged surface: 421.657  Negative charged surface: 213.965  Volume: 374.625
  Hydrophobic surface: 525.556  Hydrophilic surface: 112.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02339393
NCID-ZINC01712668