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CHEMDIV-ZINC06744554

 MMsINC code: MMs01008719
Type: Ionized
Formula: C24H32ClN2O3+
SMILES:   Clc1c(cc(OCC(=O)NCC([NH+]2CCCCC2)c2ccc(OC)cc2)cc1C)C
InChI:   InChI=1/C24H31ClN2O3/c1-17-13-21(14-18(2)24(17)25)30-16-23(28)26-15-22(27-11-5-4-6-12-27)19-7-9-20(29-3)10-8-19/h7-10,13-14,22H,4-6,11-12,15-16H2,1-3H3,(H,26,28)/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.984 g/mol  logS: -5.10899  SlogP: 3.36604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503265  Sterimol/B1: 2.22524  Sterimol/B2: 3.77263  Sterimol/B3: 3.89852
  Sterimol/B4: 10.1444  Sterimol/L: 20.8324 
 
 Surface and Volume Properties
  Accessible surface: 742.257  Positive charged surface: 528.284  Negative charged surface: 213.973  Volume: 432.5
  Hydrophobic surface: 695.606  Hydrophilic surface: 46.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01008718
CHEMDIV-ZINC06744554