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CHEMDIV-ZINC00236029

 MMsINC code: MMs00844920
Type: Neutral
Formula: C17H17N3O
SMILES:   O(C(c1ccccc1)c1ccccc1)CCn1ncnc1
InChI:   InChI=1/C17H17N3O/c1-3-7-15(8-4-1)17(16-9-5-2-6-10-16)21-12-11-20-14-18-13-19-20/h1-10,13-14,17H,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.343 g/mol  logS: -3.55583  SlogP: 3.4462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151041  Sterimol/B1: 2.50703  Sterimol/B2: 3.5183  Sterimol/B3: 4.32083
  Sterimol/B4: 8.58781  Sterimol/L: 14.4986 
 
 Surface and Volume Properties
  Accessible surface: 546.145  Positive charged surface: 352.803  Negative charged surface: 193.342  Volume: 283.375
  Hydrophobic surface: 473.318  Hydrophilic surface: 72.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.