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CHEMDIV-ZINC06744554

 MMsINC code: MMs01008718
Type: Neutral
Formula: C24H31ClN2O3
SMILES:   Clc1c(cc(OCC(=O)NCC(N2CCCCC2)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)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.976 g/mol  logS: -5.13338  SlogP: 4.78314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576077  Sterimol/B1: 2.67868  Sterimol/B2: 3.66665  Sterimol/B3: 5.24699
  Sterimol/B4: 8.20171  Sterimol/L: 21.3918 
 
 Surface and Volume Properties
  Accessible surface: 742.41  Positive charged surface: 501.612  Negative charged surface: 240.798  Volume: 422
  Hydrophobic surface: 679.118  Hydrophilic surface: 63.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01008719
CHEMDIV-ZINC06744554