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NCID-ZINC01668166

 MMsINC code: MMs02304258
Type: Ionized
Formula: C23H28ClN2O3+
SMILES:   Clc1ccc(cc1)C([NH+]1CCOCC1)C(N1CCOCC1)C(=O)c1ccccc1
InChI:   InChI=1/C23H27ClN2O3/c24-20-8-6-18(7-9-20)21(25-10-14-28-15-11-25)22(26-12-16-29-17-13-26)23(27)19-4-2-1-3-5-19/h1-9,21-22H,10-17H2/p+1/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.941 g/mol  logS: -4.54633  SlogP: 1.9754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269813  Sterimol/B1: 3.77596  Sterimol/B2: 4.99258  Sterimol/B3: 5.0319
  Sterimol/B4: 9.28863  Sterimol/L: 14.5199 
 
 Surface and Volume Properties
  Accessible surface: 648.107  Positive charged surface: 426.818  Negative charged surface: 221.29  Volume: 405.625
  Hydrophobic surface: 597.393  Hydrophilic surface: 50.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs02304257
NCID-ZINC01668166