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NCID-ZINC04962668

 MMsINC code: MMs02419357
Type: Neutral
Formula: C17H18N4O
SMILES:   O=C1NC(=Nc2c1cc1c(c2)cccc1)N1CCN(CC1)C
InChI:   InChI=1/C17H18N4O/c1-20-6-8-21(9-7-20)17-18-15-11-13-5-3-2-4-12(13)10-14(15)16(22)19-17/h2-5,10-11H,6-9H2,1H3,(H,18,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.358 g/mol  logS: -3.85129  SlogP: 1.8181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268843  Sterimol/B1: 2.53764  Sterimol/B2: 3.48763  Sterimol/B3: 4.20085
  Sterimol/B4: 6.15745  Sterimol/L: 17.0841 
 
 Surface and Volume Properties
  Accessible surface: 526.356  Positive charged surface: 378.944  Negative charged surface: 136.979  Volume: 286.25
  Hydrophobic surface: 433.827  Hydrophilic surface: 92.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02419358
NCID-ZINC04962668