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PUBCHEM-ZINC03733597

 MMsINC code: MMs03062407
Type: Neutral
Formula: C9H19N
SMILES:   N1CCC(C)C1CC(C)C
InChI:   InChI=1/C9H19N/c1-7(2)6-9-8(3)4-5-10-9/h7-10H,4-6H2,1-3H3/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.258 g/mol  logS: -1.67105  SlogP: 2.0305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202398  Sterimol/B1: 2.0859  Sterimol/B2: 3.00702  Sterimol/B3: 3.63142
  Sterimol/B4: 5.62023  Sterimol/L: 10.6885 
 
 Surface and Volume Properties
  Accessible surface: 361.547  Positive charged surface: 288.16  Negative charged surface: 73.3875  Volume: 172.75
  Hydrophobic surface: 285.776  Hydrophilic surface: 75.771
 
 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


MMs03062408
PUBCHEM-ZINC03733597