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NCID-ZINC01668167

 MMsINC code: MMs02304260
Type: Ionized
Formula: C23H29ClN2O3+2
SMILES:   Clc1ccc(cc1)C([NH+]1CCOCC1)C([NH+]1CCOCC1)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+2/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.949 g/mol  logS: -4.52194  SlogP: 0.5583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.653294  Sterimol/B1: 4.18555  Sterimol/B2: 6.10812  Sterimol/B3: 6.79576
  Sterimol/B4: 8.75237  Sterimol/L: 13.4966 
 
 Surface and Volume Properties
  Accessible surface: 654.171  Positive charged surface: 434.733  Negative charged surface: 219.438  Volume: 406.375
  Hydrophobic surface: 597.204  Hydrophilic surface: 56.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs02304259
NCID-ZINC01668167