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CHEMDIV-ZINC02365496

 MMsINC code: MMs00874525
Type: Neutral
Formula: C17H18N4O
SMILES:   Oc1ccccc1-c1nc(NCCCN)c2c(n1)cccc2
InChI:   InChI=1/C17H18N4O/c18-10-5-11-19-16-12-6-1-3-8-14(12)20-17(21-16)13-7-2-4-9-15(13)22/h1-4,6-9,22H,5,10-11,18H2,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.358 g/mol  logS: -4.45898  SlogP: 2.7631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012945  Sterimol/B1: 2.30997  Sterimol/B2: 2.47123  Sterimol/B3: 2.48793
  Sterimol/B4: 10.7608  Sterimol/L: 15.2385 
 
 Surface and Volume Properties
  Accessible surface: 556.777  Positive charged surface: 360.081  Negative charged surface: 185.625  Volume: 289.875
  Hydrophobic surface: 413.065  Hydrophilic surface: 143.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00874526
CHEMDIV-ZINC02365496