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NCID-ZINC01763696

 MMsINC code: MMs02368658
Type: Neutral
Formula: C19H23ClN4O
SMILES:   Clc1cc2nc3c(nc(OC)cc3)c(NCCN(CC)CC)c2cc1
InChI:   InChI=1/C19H23ClN4O/c1-4-24(5-2)11-10-21-18-14-7-6-13(20)12-16(14)22-15-8-9-17(25-3)23-19(15)18/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.873 g/mol  logS: -3.97546  SlogP: 4.1987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111597  Sterimol/B1: 2.26542  Sterimol/B2: 5.12013  Sterimol/B3: 5.70315
  Sterimol/B4: 8.001  Sterimol/L: 14.1572 
 
 Surface and Volume Properties
  Accessible surface: 618.954  Positive charged surface: 396.632  Negative charged surface: 218.29  Volume: 348.625
  Hydrophobic surface: 505.281  Hydrophilic surface: 113.673
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02368659
NCID-ZINC01763696