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PUBCHEM-ZINC03733061

 MMsINC code: MMs03061870
Type: Neutral
Formula: C10H21N
SMILES:   N1CCC(CC)C1C(C)(C)C
InChI:   InChI=1/C10H21N/c1-5-8-6-7-11-9(8)10(2,3)4/h8-9,11H,5-7H2,1-4H3/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.285 g/mol  logS: -1.55937  SlogP: 2.4206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.326466  Sterimol/B1: 2.34297  Sterimol/B2: 3.21982  Sterimol/B3: 3.55252
  Sterimol/B4: 7.05253  Sterimol/L: 9.3894 
 
 Surface and Volume Properties
  Accessible surface: 362.431  Positive charged surface: 279.58  Negative charged surface: 82.8511  Volume: 183.625
  Hydrophobic surface: 280.592  Hydrophilic surface: 81.839
 
 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


MMs03061871
PUBCHEM-ZINC03733061