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IBS-ZINC02444412

 MMsINC code: MMs01866590
Type: Ionized
Formula: C23H33ClNO+
SMILES:   Clc1ccc(cc1)C([NH2+]CCC(CCC(C)C)c1ccc(OC)cc1)C
InChI:   InChI=1/C23H32ClNO/c1-17(2)5-6-21(20-9-13-23(26-4)14-10-20)15-16-25-18(3)19-7-11-22(24)12-8-19/h7-14,17-18,21,25H,5-6,15-16H2,1-4H3/p+1/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.976 g/mol  logS: -6.82011  SlogP: 5.6786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947446  Sterimol/B1: 3.01539  Sterimol/B2: 3.95743  Sterimol/B3: 4.44632
  Sterimol/B4: 10.4367  Sterimol/L: 18.5784 
 
 Surface and Volume Properties
  Accessible surface: 736.751  Positive charged surface: 492.609  Negative charged surface: 244.141  Volume: 407.125
  Hydrophobic surface: 654.387  Hydrophilic surface: 82.364
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01866589
IBS-ZINC02444412