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LOPAC-ZINC02530684

 MMsINC code: MMs02125699
Type: Tautomer
Formula: C19H25NS
SMILES:   s1c2c(cc1C1(N3CCCCC3)CCCCC1)cccc2
InChI:   InChI=1/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.482 g/mol  logS: -5.13497  SlogP: 5.8581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159678  Sterimol/B1: 3.64389  Sterimol/B2: 3.6824  Sterimol/B3: 4.62308
  Sterimol/B4: 6.15955  Sterimol/L: 13.2762 
 
 Surface and Volume Properties
  Accessible surface: 521.504  Positive charged surface: 354.915  Negative charged surface: 161.053  Volume: 307.125
  Hydrophobic surface: 521.504  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02125698
LOPAC-ZINC02530684