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CHEMDIV-ZINC06772783

 MMsINC code: MMs01020383
Type: Neutral
Formula: C19H21ClN4O2
SMILES:   Clc1ccccc1-n1nc(c2c1nc(cc2C(=O)NCCCOC)C)C
InChI:   InChI=1/C19H21ClN4O2/c1-12-11-14(19(25)21-9-6-10-26-3)17-13(2)23-24(18(17)22-12)16-8-5-4-7-15(16)20/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.856 g/mol  logS: -5.216  SlogP: 3.45704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033086  Sterimol/B1: 2.0118  Sterimol/B2: 3.52231  Sterimol/B3: 3.83122
  Sterimol/B4: 9.06896  Sterimol/L: 20.573 
 
 Surface and Volume Properties
  Accessible surface: 657.132  Positive charged surface: 427.212  Negative charged surface: 224.804  Volume: 351.25
  Hydrophobic surface: 603.661  Hydrophilic surface: 53.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.