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PUBCHEM-ZINC02737333

 MMsINC code: MMs02913740
Type: Neutral
Formula: C13H22N4O
SMILES:   O=C(NC1CCCCC1)NCCCn1ccnc1
InChI:   InChI=1/C13H22N4O/c18-13(16-12-5-2-1-3-6-12)15-7-4-9-17-10-8-14-11-17/h8,10-12H,1-7,9H2,(H2,15,16,18)

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Potential Energy
Epot(MMFF94)=-15.0678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.346 g/mol  logS: -1.56981  SlogP: 2.1715  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0410464  Sterimol/B1: 2.21771  Sterimol/B2: 3.75481  Sterimol/B3: 3.87259
  Sterimol/B4: 4.44975  Sterimol/L: 17.86 
 
 Surface and Volume Properties
  Accessible surface: 522.628  Positive charged surface: 424.196  Negative charged surface: 98.4322  Volume: 260.5
  Hydrophobic surface: 421.731  Hydrophilic surface: 100.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.