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ASINEX-ZINC00239428

 MMsINC code: MMs00096795
Type: Neutral
Formula: C15H21N3O
SMILES:   o1cccc1CN1CCN(CC1)Cc1n(ccc1)C
InChI:   InChI=1/C15H21N3O/c1-16-6-2-4-14(16)12-17-7-9-18(10-8-17)13-15-5-3-11-19-15/h2-6,11H,7-10,12-13H2,1H3

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Potential Energy
Epot(MMFF94)=76.2046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -1.31268  SlogP: 2.8279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999245  Sterimol/B1: 2.4509  Sterimol/B2: 2.74005  Sterimol/B3: 4.65038
  Sterimol/B4: 6.64324  Sterimol/L: 14.5233 
 
 Surface and Volume Properties
  Accessible surface: 514.087  Positive charged surface: 363.951  Negative charged surface: 150.136  Volume: 270.5
  Hydrophobic surface: 468.951  Hydrophilic surface: 45.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00096796
ASINEX-ZINC00239428