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PUBCHEM-ZINC05494822

 MMsINC code: MMs03286108
Type: Neutral
Formula: C13H26N4O
SMILES:   O=C(NC1CCCCC1)NCCN1CCNCC1
InChI:   InChI=1/C13H26N4O/c18-13(16-12-4-2-1-3-5-12)15-8-11-17-9-6-14-7-10-17/h12,14H,1-11H2,(H2,15,16,18)

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Potential Energy
Epot(MMFF94)=20.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.378 g/mol  logS: -0.88914  SlogP: 0.5235  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0478517  Sterimol/B1: 3.35682  Sterimol/B2: 3.50426  Sterimol/B3: 3.52312
  Sterimol/B4: 3.99123  Sterimol/L: 17.4152 
 
 Surface and Volume Properties
  Accessible surface: 532.464  Positive charged surface: 461.317  Negative charged surface: 71.147  Volume: 267.125
  Hydrophobic surface: 433.209  Hydrophilic surface: 99.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03286109
PUBCHEM-ZINC05494822