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ENAMINE-ZINC06084783

 MMsINC code: MMs01654285
Type: Neutral
Formula: C13H21N3O
SMILES:   O=C(N1CCCCC1CC)CCn1ccnc1
InChI:   InChI=1/C13H21N3O/c1-2-12-5-3-4-8-16(12)13(17)6-9-15-10-7-14-11-15/h7,10-12H,2-6,8-9H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=41.9995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.331 g/mol  logS: -1.11474  SlogP: 2.3307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776312  Sterimol/B1: 2.48676  Sterimol/B2: 3.24535  Sterimol/B3: 3.78712
  Sterimol/B4: 7.38951  Sterimol/L: 14.0503 
 
 Surface and Volume Properties
  Accessible surface: 481.892  Positive charged surface: 386.959  Negative charged surface: 94.9335  Volume: 245.875
  Hydrophobic surface: 405.448  Hydrophilic surface: 76.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.