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CHEMDIV-ZINC06800240

 MMsINC code: MMs01028749
Type: Neutral
Formula: C24H24ClN3O
SMILES:   Clc1cc(ccc1)-c1nc(nc-2c1COc1c-2cccc1)N1CC(CC(C1)C)C
InChI:   InChI=1/C24H24ClN3O/c1-15-10-16(2)13-28(12-15)24-26-22(17-6-5-7-18(25)11-17)20-14-29-21-9-4-3-8-19(21)23(20)27-24/h3-9,11,15-16H,10,12-14H2,1-2H3/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.929 g/mol  logS: -7.67201  SlogP: 6.1051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650257  Sterimol/B1: 2.4782  Sterimol/B2: 4.56257  Sterimol/B3: 4.63069
  Sterimol/B4: 10.8648  Sterimol/L: 14.6672 
 
 Surface and Volume Properties
  Accessible surface: 674.203  Positive charged surface: 400.312  Negative charged surface: 267.075  Volume: 390
  Hydrophobic surface: 577.89  Hydrophilic surface: 96.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.