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PUBCHEM-ZINC03601838

MMsINC code: MMs03019112

Type: Ionized
Formula: C18H21ClN+
SMILES:   Clc1ccc(cc1)C1(CC([NH2+]C)CC1)c1ccccc1
InChI:   InChI=1/C18H20ClN/c1-20-17-11-12-18(13-17,14-5-3-2-4-6-14)15-7-9-16(19)10-8-15/h2-10,17,20H,11-13H2,1H3/p+1/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.0594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.826 g/mol  logS: -4.16792  SlogP: 3.3718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255693  Sterimol/B1: 3.11573  Sterimol/B2: 3.68367  Sterimol/B3: 4.1906
  Sterimol/B4: 8.8515  Sterimol/L: 13.5233 
 
 Surface and Volume Properties
  Accessible surface: 527.386  Positive charged surface: 330.878  Negative charged surface: 196.508  Volume: 297.375
  Hydrophobic surface: 472.008  Hydrophilic surface: 55.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs03019111
PUBCHEM-ZINC03601838