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PUBCHEM-ZINC02557090

 MMsINC code: MMs02900621
Type: Neutral
Formula: C9H22N2
SMILES:   NCC(CC(CCN)C)(C)C
InChI:   InChI=1/C9H22N2/c1-8(4-5-10)6-9(2,3)7-11/h8H,4-7,10-11H2,1-3H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.289 g/mol  logS: -0.6991  SlogP: 1.3463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189796  Sterimol/B1: 2.16496  Sterimol/B2: 2.9706  Sterimol/B3: 4.30788
  Sterimol/B4: 4.9288  Sterimol/L: 11.8 
 
 Surface and Volume Properties
  Accessible surface: 383.38  Positive charged surface: 306.137  Negative charged surface: 77.2427  Volume: 189.625
  Hydrophobic surface: 214.897  Hydrophilic surface: 168.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02900622
PUBCHEM-ZINC02557090