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PUBCHEM-ZINC05957860

 MMsINC code: MMs03460631
Type: Neutral
Formula: C18H19ClN4O
SMILES:   Clc1c2c(nc3c(cccc3C(=O)NCCN(C)C)c2N)ccc1
InChI:   InChI=1/C18H19ClN4O/c1-23(2)10-9-21-18(24)12-6-3-5-11-16(20)15-13(19)7-4-8-14(15)22-17(11)12/h3-8H,9-10H2,1-2H3,(H2,20,22)(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.83 g/mol  logS: -4.31929  SlogP: 2.915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153023  Sterimol/B1: 2.35029  Sterimol/B2: 3.8559  Sterimol/B3: 4.21932
  Sterimol/B4: 7.23536  Sterimol/L: 18.2313 
 
 Surface and Volume Properties
  Accessible surface: 588.38  Positive charged surface: 390.094  Negative charged surface: 187.061  Volume: 321.375
  Hydrophobic surface: 493.178  Hydrophilic surface: 95.202
 
 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


MMs03460632
PUBCHEM-ZINC05957860