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ENAMINE-ZINC03425490

 MMsINC code: MMs01434164
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4486 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: 0.0847398  Sterimol/B1: 2.5442  Sterimol/B2: 3.42427  Sterimol/B3: 3.74044
  Sterimol/B4: 7.31614  Sterimol/L: 13.6982 
 
 Surface and Volume Properties
  Accessible surface: 474.733  Positive charged surface: 383.089  Negative charged surface: 91.6439  Volume: 247
  Hydrophobic surface: 398.355  Hydrophilic surface: 76.378
 
 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.