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ASINEX-ZINC04404108

 MMsINC code: MMs00333155
Type: Neutral
Formula: C7H15N
SMILES:   N1CCCC(C)C1C
InChI:   InChI=1/C7H15N/c1-6-4-3-5-8-7(6)2/h6-8H,3-5H2,1-2H3/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.1274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.204 g/mol  logS: -0.64061  SlogP: 1.3944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193851  Sterimol/B1: 2.49175  Sterimol/B2: 2.64953  Sterimol/B3: 3.10817
  Sterimol/B4: 5.40313  Sterimol/L: 8.58842 
 
 Surface and Volume Properties
  Accessible surface: 310.679  Positive charged surface: 251.339  Negative charged surface: 59.3395  Volume: 137.5
  Hydrophobic surface: 246.511  Hydrophilic surface: 64.168
 
 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


MMs00333156
ASINEX-ZINC04404108