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PUBCHEM-ZINC02003711

 MMsINC code: MMs02844995
Type: Neutral
Formula: C18H38N2
SMILES:   N(CC1CCC(CC1)CNCCC(C)C)CCC(C)C
InChI:   InChI=1/C18H38N2/c1-15(2)9-11-19-13-17-5-7-18(8-6-17)14-20-12-10-16(3)4/h15-20H,5-14H2,1-4H3/t17-,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.516 g/mol  logS: -3.35184  SlogP: 4.0642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288824  Sterimol/B1: 3.15698  Sterimol/B2: 3.70159  Sterimol/B3: 4.82041
  Sterimol/B4: 5.02749  Sterimol/L: 20.9409 
 
 Surface and Volume Properties
  Accessible surface: 653.167  Positive charged surface: 532.782  Negative charged surface: 120.385  Volume: 341.25
  Hydrophobic surface: 546.418  Hydrophilic surface: 106.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02844996
PUBCHEM-ZINC02003711