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PUBCHEM-ZINC06554272

 MMsINC code: MMs03793258
Type: Neutral
Formula: C15H25N3O
SMILES:   O\N=C\1/CCCCCCCCCCC/1n1ccnc1
InChI:   InChI=1/C15H25N3O/c19-17-14-9-7-5-3-1-2-4-6-8-10-15(14)18-12-11-16-13-18/h11-13,15,19H,1-10H2/b17-14+/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=171.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.385 g/mol  logS: -3.75707  SlogP: 4.2645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.576454  Sterimol/B1: 2.34132  Sterimol/B2: 4.26992  Sterimol/B3: 6.14565
  Sterimol/B4: 6.68522  Sterimol/L: 10.8463 
 
 Surface and Volume Properties
  Accessible surface: 458.831  Positive charged surface: 349.262  Negative charged surface: 109.569  Volume: 274.125
  Hydrophobic surface: 368.478  Hydrophilic surface: 90.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.