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NCID-ZINC01727500

 MMsINC code: MMs02351061
Type: Neutral
Formula: C24H28ClN3O2
SMILES:   Clc1cc(N2CCC3(CCCCC3)CC2)ccc1\C=N/NC(=O)c1ccccc1O
InChI:   InChI=1/C24H28ClN3O2/c25-21-16-19(28-14-12-24(13-15-28)10-4-1-5-11-24)9-8-18(21)17-26-27-23(30)20-6-2-3-7-22(20)29/h2-3,6-9,16-17,29H,1,4-5,10-15H2,(H,27,30)/b26-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.96 g/mol  logS: -7.06611  SlogP: 5.3602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475997  Sterimol/B1: 3.23626  Sterimol/B2: 3.84411  Sterimol/B3: 4.05057
  Sterimol/B4: 9.50475  Sterimol/L: 18.5558 
 
 Surface and Volume Properties
  Accessible surface: 680.727  Positive charged surface: 421.92  Negative charged surface: 258.807  Volume: 406.5
  Hydrophobic surface: 554.811  Hydrophilic surface: 125.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.