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PUBCHEM-ZINC05387775

 MMsINC code: MMs03255446
Type: Neutral
Formula: C15H25N3O
SMILES:   O=C(NCCCn1ccnc1)CCC1CCCCC1
InChI:   InChI=1/C15H25N3O/c19-15(8-7-14-5-2-1-3-6-14)17-9-4-11-18-12-10-16-13-18/h10,12-14H,1-9,11H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.385 g/mol  logS: -3.45586  SlogP: 3.0163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343078  Sterimol/B1: 2.3999  Sterimol/B2: 3.21907  Sterimol/B3: 4.30884
  Sterimol/B4: 4.55038  Sterimol/L: 18.7988 
 
 Surface and Volume Properties
  Accessible surface: 563.127  Positive charged surface: 453.081  Negative charged surface: 110.046  Volume: 283
  Hydrophobic surface: 476.673  Hydrophilic surface: 86.454
 
 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.