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NCID-ZINC01681463

 MMsINC code: MMs02315374
Type: Tautomer
Formula: C9H21N
SMILES:   NC(CC(C)C)CC(C)C
InChI:   InChI=1/C9H21N/c1-7(2)5-9(10)6-8(3)4/h7-9H,5-6,10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.274 g/mol  logS: -2.40074  SlogP: 2.4059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125465  Sterimol/B1: 1.97358  Sterimol/B2: 2.91185  Sterimol/B3: 3.78437
  Sterimol/B4: 4.70326  Sterimol/L: 12.2397 
 
 Surface and Volume Properties
  Accessible surface: 385.158  Positive charged surface: 292.211  Negative charged surface: 92.9462  Volume: 180.625
  Hydrophobic surface: 262.874  Hydrophilic surface: 122.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02315373
NCID-ZINC01681463