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PUBCHEM-ZINC03650523

 MMsINC code: MMs03033882
Type: Neutral
Formula: C7H19N3
SMILES:   N(CCN(C)C)(CCN)C
InChI:   InChI=1/C7H19N3/c1-9(2)6-7-10(3)5-4-8/h4-8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.25 g/mol  logS: 0.92232  SlogP: -0.5615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108325  Sterimol/B1: 2.19796  Sterimol/B2: 2.23063  Sterimol/B3: 4.28966
  Sterimol/B4: 4.60641  Sterimol/L: 12.9506 
 
 Surface and Volume Properties
  Accessible surface: 380.526  Positive charged surface: 361.71  Negative charged surface: 18.8158  Volume: 172.125
  Hydrophobic surface: 308.33  Hydrophilic surface: 72.196
 
 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


MMs03033883
PUBCHEM-ZINC03650523