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NCID-ZINC00024932

 MMsINC code: MMs02213087
Type: Neutral
Formula: C19H20N4O
SMILES:   O=C(NCCN(C)C)c1c2nc(ccc2ccc1)-c1ccncc1
InChI:   InChI=1/C19H20N4O/c1-23(2)13-12-21-19(24)16-5-3-4-15-6-7-17(22-18(15)16)14-8-10-20-11-9-14/h3-11H,12-13H2,1-2H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.396 g/mol  logS: -3.15448  SlogP: 2.5882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164276  Sterimol/B1: 2.33856  Sterimol/B2: 3.9  Sterimol/B3: 4.23995
  Sterimol/B4: 8.37142  Sterimol/L: 17.1402 
 
 Surface and Volume Properties
  Accessible surface: 591.871  Positive charged surface: 432.956  Negative charged surface: 147.287  Volume: 320
  Hydrophobic surface: 525.235  Hydrophilic surface: 66.636
 
 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


MMs02213088
NCID-ZINC00024932