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NCID-ZINC06010181

 MMsINC code: MMs02516912
Type: Neutral
Formula: C20H27Cl2N2O+
SMILES:   Clc1cc(ccc1Cl)CC(=O)N(C)C1CCCCC1[N+]1(CC=CC1)C
InChI:   InChI=1/C20H27Cl2N2O/c1-23(20(25)14-15-9-10-16(21)17(22)13-15)18-7-3-4-8-19(18)24(2)11-5-6-12-24/h5-6,9-10,13,18-19H,3-4,7-8,11-12,14H2,1-2H3/q+1/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.355 g/mol  logS: -4.33316  SlogP: 4.32187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167801  Sterimol/B1: 2.13105  Sterimol/B2: 3.2034  Sterimol/B3: 5.9735
  Sterimol/B4: 6.65972  Sterimol/L: 15.7497 
 
 Surface and Volume Properties
  Accessible surface: 594.897  Positive charged surface: 362.908  Negative charged surface: 231.989  Volume: 361.375
  Hydrophobic surface: 532.724  Hydrophilic surface: 62.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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.