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NCID-ZINC01657606

MMsINC code: MMs02295680

Type: Tautomer
Formula: C20H27NS
SMILES:   s1c2c(cc1C1(N3CCCCC3)CCCCCC1)cccc2
InChI:   InChI=1/C20H27NS/c1-2-7-13-20(12-6-1,21-14-8-3-9-15-21)19-16-17-10-4-5-11-18(17)22-19/h4-5,10-11,16H,1-3,6-9,12-15H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=140.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.509 g/mol  logS: -5.65019  SlogP: 6.2482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20141  Sterimol/B1: 3.51926  Sterimol/B2: 3.74974  Sterimol/B3: 4.56544
  Sterimol/B4: 6.38988  Sterimol/L: 13.9854 
 
 Surface and Volume Properties
  Accessible surface: 523.571  Positive charged surface: 357.805  Negative charged surface: 160.653  Volume: 321.625
  Hydrophobic surface: 523.571  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:


MMs02295679
NCID-ZINC01657606