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PUBCHEM-ZINC05923301

 MMsINC code: MMs03445011
Type: Neutral
Formula: C10H21N
SMILES:   NC1C(CCCC1CC)CC
InChI:   InChI=1/C10H21N/c1-3-8-6-5-7-9(4-2)10(8)11/h8-10H,3-7,11H2,1-2H3/t8-,9+,10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.285 g/mol  logS: -2.18702  SlogP: 2.55  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14265  Sterimol/B1: 2.55001  Sterimol/B2: 3.20955  Sterimol/B3: 3.83457
  Sterimol/B4: 4.49659  Sterimol/L: 12.2392 
 
 Surface and Volume Properties
  Accessible surface: 370.844  Positive charged surface: 295.598  Negative charged surface: 75.2466  Volume: 185.125
  Hydrophobic surface: 291.645  Hydrophilic surface: 79.199
 
 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


MMs03445012
PUBCHEM-ZINC05923301