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NCID-ZINC01657778

 MMsINC code: MMs02295846
Type: Neutral
Formula: C11H25N3
SMILES:   N(CCCNC)(CCN1CCCC1)C
InChI:   InChI=1/C11H25N3/c1-12-6-5-7-13(2)10-11-14-8-3-4-9-14/h12H,3-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.342 g/mol  logS: 0.09259  SlogP: 0.6235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552908  Sterimol/B1: 3.14531  Sterimol/B2: 3.31731  Sterimol/B3: 3.72672
  Sterimol/B4: 3.83022  Sterimol/L: 16.7718 
 
 Surface and Volume Properties
  Accessible surface: 483.792  Positive charged surface: 446.368  Negative charged surface: 37.4235  Volume: 235.25
  Hydrophobic surface: 452.654  Hydrophilic surface: 31.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02295847
NCID-ZINC01657778