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NCID-ZINC01605539

 MMsINC code: MMs02257741
Type: Neutral
Formula: C10H24N2
SMILES:   N(CCCC(NC)C)(CC)CC
InChI:   InChI=1/C10H24N2/c1-5-12(6-2)9-7-8-10(3)11-4/h10-11H,5-9H2,1-4H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.316 g/mol  logS: -0.64054  SlogP: 1.7163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138283  Sterimol/B1: 2.34522  Sterimol/B2: 3.3329  Sterimol/B3: 4.17104
  Sterimol/B4: 6.04306  Sterimol/L: 12.2404 
 
 Surface and Volume Properties
  Accessible surface: 449.073  Positive charged surface: 371.474  Negative charged surface: 77.5992  Volume: 214.5
  Hydrophobic surface: 367.251  Hydrophilic surface: 81.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02257742
NCID-ZINC01605539