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AURORAFEINCHEMIE-ZINC03944778

 MMsINC code: MMs00457963
Type: Neutral
Formula: C12H18N2O
SMILES:   O=C(n1ccnc1)CCC1CCCCC1
InChI:   InChI=1/C12H18N2O/c15-12(14-9-8-13-10-14)7-6-11-4-2-1-3-5-11/h8-11H,1-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.289 g/mol  logS: -3.46883  SlogP: 2.8838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508965  Sterimol/B1: 3.07719  Sterimol/B2: 3.10519  Sterimol/B3: 3.47897
  Sterimol/B4: 4.08927  Sterimol/L: 14.7565 
 
 Surface and Volume Properties
  Accessible surface: 436.457  Positive charged surface: 331.341  Negative charged surface: 105.116  Volume: 216.375
  Hydrophobic surface: 360.851  Hydrophilic surface: 75.606
 
 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: no related molecules available.