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PUBCHEM-ZINC06584943

 MMsINC code: MMs03809584
Type: Neutral
Formula: C14H25N5O
SMILES:   O1CCN(CC1)c1nc(ncc1)NCCCCCCN
InChI:   InChI=1/C14H25N5O/c15-6-3-1-2-4-7-16-14-17-8-5-13(18-14)19-9-11-20-12-10-19/h5,8H,1-4,6-7,9-12,15H2,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=48.8812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.388 g/mol  logS: -1.71453  SlogP: 1.2442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189477  Sterimol/B1: 2.43497  Sterimol/B2: 3.21169  Sterimol/B3: 3.57002
  Sterimol/B4: 6.82563  Sterimol/L: 19.7661 
 
 Surface and Volume Properties
  Accessible surface: 578.709  Positive charged surface: 510.21  Negative charged surface: 68.4989  Volume: 289.5
  Hydrophobic surface: 437.492  Hydrophilic surface: 141.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03809585
PUBCHEM-ZINC06584943