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CHEMBRIDGE-ZINC04030529

 MMsINC code: MMs00760044
Type: Ionized
Formula: C13H27N3O+2
SMILES:   O=C1NCCCCC1[NH2+]C1CC[NH+](CC1)CC
InChI:   InChI=1/C13H25N3O/c1-2-16-9-6-11(7-10-16)15-12-5-3-4-8-14-13(12)17/h11-12,15H,2-10H2,1H3,(H,14,17)/p+2/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=40.2769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.379 g/mol  logS: -1.0129  SlogP: -1.7143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104539  Sterimol/B1: 3.10226  Sterimol/B2: 3.41421  Sterimol/B3: 4.17988
  Sterimol/B4: 4.38344  Sterimol/L: 15.0371 
 
 Surface and Volume Properties
  Accessible surface: 480.461  Positive charged surface: 405.155  Negative charged surface: 75.3062  Volume: 261.25
  Hydrophobic surface: 367.94  Hydrophilic surface: 112.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00760043
CHEMBRIDGE-ZINC04030529