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CHEMDIV-ZINC06744429

 MMsINC code: MMs01008683
Type: Ionized
Formula: C23H31ClNO+
SMILES:   Clc1ccc(cc1)C(O)(C(C[NH+]1CCCCC1)c1ccccc1)CCC
InChI:   InChI=1/C23H30ClNO/c1-2-15-23(26,20-11-13-21(24)14-12-20)22(19-9-5-3-6-10-19)18-25-16-7-4-8-17-25/h3,5-6,9-14,22,26H,2,4,7-8,15-18H2,1H3/p+1/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.96 g/mol  logS: -5.26597  SlogP: 4.4918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179928  Sterimol/B1: 2.20781  Sterimol/B2: 3.53773  Sterimol/B3: 4.17783
  Sterimol/B4: 11.4663  Sterimol/L: 16.262 
 
 Surface and Volume Properties
  Accessible surface: 639.567  Positive charged surface: 424.405  Negative charged surface: 215.162  Volume: 391
  Hydrophobic surface: 586.995  Hydrophilic surface: 52.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01008682
CHEMDIV-ZINC06744429