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PUBCHEM-ZINC03733193

 MMsINC code: MMs03061986
Type: Neutral
Formula: C10H21N
SMILES:   N1CCC(CC)C1CCCC
InChI:   InChI=1/C10H21N/c1-3-5-6-10-9(4-2)7-8-11-10/h9-11H,3-8H2,1-2H3/t9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.285 g/mol  logS: -2.18627  SlogP: 2.5647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967604  Sterimol/B1: 2.86652  Sterimol/B2: 3.11847  Sterimol/B3: 3.29078
  Sterimol/B4: 5.00377  Sterimol/L: 12.8511 
 
 Surface and Volume Properties
  Accessible surface: 401.716  Positive charged surface: 331.44  Negative charged surface: 70.2764  Volume: 190.875
  Hydrophobic surface: 332.291  Hydrophilic surface: 69.425
 
 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


MMs03061987
PUBCHEM-ZINC03733193