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ENAMINE-ZINC05938969

MMsINC code: MMs01648014

Type: Ionized
Formula: C18H28ClN2O+
SMILES:   Clc1cc(ccc1)C[NH+](C(C(=O)NCC1CCCCC1)C)C
InChI:   InChI=1/C18H27ClN2O/c1-14(18(22)20-12-15-7-4-3-5-8-15)21(2)13-16-9-6-10-17(19)11-16/h6,9-11,14-15H,3-5,7-8,12-13H2,1-2H3,(H,20,22)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=41.6667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.888 g/mol  logS: -4.64038  SlogP: 2.7061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947075  Sterimol/B1: 2.2445  Sterimol/B2: 2.36047  Sterimol/B3: 5.85917
  Sterimol/B4: 5.95693  Sterimol/L: 17.9733 
 
 Surface and Volume Properties
  Accessible surface: 601.895  Positive charged surface: 414.353  Negative charged surface: 187.542  Volume: 340
  Hydrophobic surface: 526.896  Hydrophilic surface: 74.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs01648013
ENAMINE-ZINC05938969