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PUBCHEM-ZINC03730461

MMsINC code: MMs03060768

Type: Neutral
Formula: C18H24N2S
SMILES:   s1c(ccc1C)C(N1CCNCC1)c1cc(cc(c1)C)C
InChI:   InChI=1/C18H24N2S/c1-13-10-14(2)12-16(11-13)18(17-5-4-15(3)21-17)20-8-6-19-7-9-20/h4-5,10-12,18-19H,6-9H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.6545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.47 g/mol  logS: -4.00791  SlogP: 3.76346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31523  Sterimol/B1: 2.51252  Sterimol/B2: 3.63735  Sterimol/B3: 5.49025
  Sterimol/B4: 9.84514  Sterimol/L: 12.9647 
 
 Surface and Volume Properties
  Accessible surface: 564.77  Positive charged surface: 400.034  Negative charged surface: 164.736  Volume: 312
  Hydrophobic surface: 532.604  Hydrophilic surface: 32.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03060769
PUBCHEM-ZINC03730461