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ASINEX-ZINC00808442

 MMsINC code: MMs00174148
Type: Neutral
Formula: C19H22ClN5O2
SMILES:   Clc1ccccc1Cn1c2c(nc1N1CCCCC1C)N(C)C(=O)NC2=O
InChI:   InChI=1/C19H22ClN5O2/c1-12-7-5-6-10-24(12)18-21-16-15(17(26)22-19(27)23(16)2)25(18)11-13-8-3-4-9-14(13)20/h3-4,8-9,12H,5-7,10-11H2,1-2H3,(H,22,26,27)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.871 g/mol  logS: -4.90702  SlogP: 3.5296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226951  Sterimol/B1: 2.04469  Sterimol/B2: 4.30532  Sterimol/B3: 6.03379
  Sterimol/B4: 8.73265  Sterimol/L: 13.5771 
 
 Surface and Volume Properties
  Accessible surface: 568.091  Positive charged surface: 384.221  Negative charged surface: 183.87  Volume: 351.25
  Hydrophobic surface: 425.029  Hydrophilic surface: 143.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.