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NCID-ZINC01690210

 MMsINC code: MMs02322546
Type: Neutral
Formula: C20H25ClN4O
SMILES:   Clc1cc2nc3c(nc(OC)cc3)c(NC(CCCN(C)C)C)c2cc1
InChI:   InChI=1/C20H25ClN4O/c1-13(6-5-11-25(2)3)22-19-15-8-7-14(21)12-17(15)23-16-9-10-18(26-4)24-20(16)19/h7-10,12-13H,5-6,11H2,1-4H3,(H,22,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.9 g/mol  logS: -4.05179  SlogP: 4.5872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758334  Sterimol/B1: 2.43663  Sterimol/B2: 4.36523  Sterimol/B3: 5.33594
  Sterimol/B4: 10.1199  Sterimol/L: 16.2992 
 
 Surface and Volume Properties
  Accessible surface: 629.825  Positive charged surface: 437.317  Negative charged surface: 187.963  Volume: 365.375
  Hydrophobic surface: 552.222  Hydrophilic surface: 77.603
 
 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


MMs02322547
NCID-ZINC01690210