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MAYBRIDGE-ZINC01031682

 MMsINC code: MMs02149633
Type: Neutral
Formula: C22H19ClN4O2
SMILES:   Clc1ccc(cc1)-c1noc(C)c1-c1n(ncc1)C(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C22H19ClN4O2/c1-13-5-4-6-14(2)20(13)25-22(28)27-18(11-12-24-27)19-15(3)29-26-21(19)16-7-9-17(23)10-8-16/h4-12H,1-3H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=197.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.873 g/mol  logS: -6.57265  SlogP: 5.86396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149733  Sterimol/B1: 2.72309  Sterimol/B2: 4.39917  Sterimol/B3: 5.73119
  Sterimol/B4: 7.84792  Sterimol/L: 17.1994 
 
 Surface and Volume Properties
  Accessible surface: 629.064  Positive charged surface: 320.807  Negative charged surface: 308.257  Volume: 372.75
  Hydrophobic surface: 568.436  Hydrophilic surface: 60.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.