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PUBCHEM-ZINC03733577

 MMsINC code: MMs03062383
Type: Neutral
Formula: C9H19N
SMILES:   N1CCC(C)C1C(C)(C)C
InChI:   InChI=1/C9H19N/c1-7-5-6-10-8(7)9(2,3)4/h7-8,10H,5-6H2,1-4H3/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.258 g/mol  logS: -1.04415  SlogP: 2.0305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.326196  Sterimol/B1: 2.3369  Sterimol/B2: 3.06676  Sterimol/B3: 3.55845
  Sterimol/B4: 5.48908  Sterimol/L: 9.26537 
 
 Surface and Volume Properties
  Accessible surface: 334.82  Positive charged surface: 256.439  Negative charged surface: 78.3814  Volume: 166.125
  Hydrophobic surface: 258.987  Hydrophilic surface: 75.833
 
 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


MMs03062384
PUBCHEM-ZINC03733577