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NCID-ZINC01749217

 MMsINC code: MMs02361644
Type: Neutral
Formula: C19H18Cl2N4O2
SMILES:   Clc1cc(ccc1Cl)C1=CN(CCCOc2cc(N)ccc2)C(=O)N=C1N
InChI:   InChI=1/C19H18Cl2N4O2/c20-16-6-5-12(9-17(16)21)15-11-25(19(26)24-18(15)23)7-2-8-27-14-4-1-3-13(22)10-14/h1,3-6,9-11H,2,7-8,22H2,(H2,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.285 g/mol  logS: -5.52126  SlogP: 4.1784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524688  Sterimol/B1: 2.4391  Sterimol/B2: 5.02551  Sterimol/B3: 5.02582
  Sterimol/B4: 6.56859  Sterimol/L: 19.4435 
 
 Surface and Volume Properties
  Accessible surface: 671.018  Positive charged surface: 355.955  Negative charged surface: 315.063  Volume: 356.625
  Hydrophobic surface: 483.462  Hydrophilic surface: 187.556
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.