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PUBCHEM-ZINC05387773

 MMsINC code: MMs03255445
Type: Neutral
Formula: C13H21N3O
SMILES:   O=C(NCCCn1ccnc1)C1CCCCC1
InChI:   InChI=1/C13H21N3O/c17-13(12-5-2-1-3-6-12)15-7-4-9-16-10-8-14-11-16/h8,10-12H,1-7,9H2,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.331 g/mol  logS: -2.11197  SlogP: 2.2361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499151  Sterimol/B1: 2.46965  Sterimol/B2: 3.22048  Sterimol/B3: 4.29314
  Sterimol/B4: 4.75774  Sterimol/L: 16.2872 
 
 Surface and Volume Properties
  Accessible surface: 499.329  Positive charged surface: 401.506  Negative charged surface: 97.8232  Volume: 250
  Hydrophobic surface: 423.254  Hydrophilic surface: 76.075
 
 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.