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PUBCHEM-ZINC03766682

 MMsINC code: MMs03075056
Type: Neutral
Formula: C13H21N3O
SMILES:   O=C(NCCCn1ccnc1)CC1CCCC1
InChI:   InChI=1/C13H21N3O/c17-13(10-12-4-1-2-5-12)15-6-3-8-16-9-7-14-11-16/h7,9,11-12H,1-6,8,10H2,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.331 g/mol  logS: -2.42542  SlogP: 2.2361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044752  Sterimol/B1: 2.26907  Sterimol/B2: 3.32978  Sterimol/B3: 3.4964
  Sterimol/B4: 4.35862  Sterimol/L: 17.2636 
 
 Surface and Volume Properties
  Accessible surface: 509.488  Positive charged surface: 412.74  Negative charged surface: 96.7481  Volume: 250.875
  Hydrophobic surface: 431.098  Hydrophilic surface: 78.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.