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NCID-ZINC01730022

 MMsINC code: MMs02353078
Type: Neutral
Formula: C11H27N3
SMILES:   N(C(CCC(N)(C)C)(C)C)CCCN
InChI:   InChI=1/C11H27N3/c1-10(2,13)6-7-11(3,4)14-9-5-8-12/h14H,5-9,12-13H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.358 g/mol  logS: -0.65435  SlogP: 1.2209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943018  Sterimol/B1: 2.30997  Sterimol/B2: 2.41544  Sterimol/B3: 4.53521
  Sterimol/B4: 5.02802  Sterimol/L: 15.3265 
 
 Surface and Volume Properties
  Accessible surface: 472.153  Positive charged surface: 366.415  Negative charged surface: 105.739  Volume: 237.5
  Hydrophobic surface: 271.526  Hydrophilic surface: 200.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02353079
NCID-ZINC01730022