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ASINEX-ZINC04541090

 MMsINC code: MMs00351011
Type: Neutral
Formula: C19H19ClN4O3
SMILES:   Clc1cc(cc(OCC)c1OCC=C)C1c2c(OC(N)=C1C#N)[nH]nc2C
InChI:   InChI=1/C19H19ClN4O3/c1-4-6-26-17-13(20)7-11(8-14(17)25-5-2)16-12(9-21)18(22)27-19-15(16)10(3)23-24-19/h4,7-8,16H,1,5-6,22H2,2-3H3,(H,23,24)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=91.7563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.839 g/mol  logS: -5.00663  SlogP: 3.5532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185478  Sterimol/B1: 2.37989  Sterimol/B2: 4.60871  Sterimol/B3: 5.42993
  Sterimol/B4: 8.20861  Sterimol/L: 15.4449 
 
 Surface and Volume Properties
  Accessible surface: 640.679  Positive charged surface: 363.761  Negative charged surface: 276.918  Volume: 352.75
  Hydrophobic surface: 369.045  Hydrophilic surface: 271.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.