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PUBCHEM-ZINC03733858

 MMsINC code: MMs03062623
Type: Neutral
Formula: C10H21N
SMILES:   N1CCC(C)C1C(CC)CC
InChI:   InChI=1/C10H21N/c1-4-9(5-2)10-8(3)6-7-11-10/h8-11H,4-7H2,1-3H3/t8-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.285 g/mol  logS: -1.87282  SlogP: 2.4206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200637  Sterimol/B1: 2.73256  Sterimol/B2: 3.07652  Sterimol/B3: 3.5972
  Sterimol/B4: 6.05403  Sterimol/L: 10.0011 
 
 Surface and Volume Properties
  Accessible surface: 368.654  Positive charged surface: 289.091  Negative charged surface: 79.5628  Volume: 186.25
  Hydrophobic surface: 305.845  Hydrophilic surface: 62.809
 
 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


MMs03062624
PUBCHEM-ZINC03733858