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PUBCHEM-ZINC05116458

 MMsINC code: MMs03204200
Type: Neutral
Formula: C19H20N4O2
SMILES:   Oc1cc2c(-n3c4c(C2=O)c(NCCN(C)C)ccc4nc3C)cc1
InChI:   InChI=1/C19H20N4O2/c1-11-21-15-6-5-14(20-8-9-22(2)3)17-18(15)23(11)16-7-4-12(24)10-13(16)19(17)25/h4-7,10,20,24H,8-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -3.27445  SlogP: 2.55742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184274  Sterimol/B1: 2.93864  Sterimol/B2: 3.21722  Sterimol/B3: 3.27895
  Sterimol/B4: 8.46935  Sterimol/L: 16.6531 
 
 Surface and Volume Properties
  Accessible surface: 580.326  Positive charged surface: 406.497  Negative charged surface: 173.83  Volume: 321.25
  Hydrophobic surface: 459.568  Hydrophilic surface: 120.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03204201
PUBCHEM-ZINC05116458