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CHEMDIV-ZINC06800242

 MMsINC code: MMs01028751
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.245 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: 0.0929762  Sterimol/B1: 2.46993  Sterimol/B2: 5.65018  Sterimol/B3: 5.76621
  Sterimol/B4: 9.72573  Sterimol/L: 14.0202 
 
 Surface and Volume Properties
  Accessible surface: 667.997  Positive charged surface: 397.028  Negative charged surface: 264.152  Volume: 389.5
  Hydrophobic surface: 576.015  Hydrophilic surface: 91.982
 
 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.