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PUBCHEM-ZINC01996554

 MMsINC code: MMs02839530
Type: Neutral
Formula: C10H21N
SMILES:   N(C(C(CC=C(C)C)C)C)C
InChI:   InChI=1/C10H21N/c1-8(2)6-7-9(3)10(4)11-5/h6,9-11H,7H2,1-5H3/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.285 g/mol  logS: -1.75408  SlogP: 2.5867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12651  Sterimol/B1: 2.02285  Sterimol/B2: 2.55174  Sterimol/B3: 4.20833
  Sterimol/B4: 5.28915  Sterimol/L: 12.864 
 
 Surface and Volume Properties
  Accessible surface: 401.206  Positive charged surface: 305.196  Negative charged surface: 96.0092  Volume: 193.625
  Hydrophobic surface: 340.159  Hydrophilic surface: 61.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02839531
PUBCHEM-ZINC01996554