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NCID-ZINC01657604

 MMsINC code: MMs02295676
Type: Tautomer
Formula: C20H27NS
SMILES:   s1c2c(cc1C1(N3CCCCCC3)CCCCC1)cccc2
InChI:   InChI=1/C20H27NS/c1-2-9-15-21(14-8-1)20(12-6-3-7-13-20)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)=116.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.509 g/mol  logS: -5.33674  SlogP: 6.2482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16886  Sterimol/B1: 3.92239  Sterimol/B2: 4.04774  Sterimol/B3: 5.43317
  Sterimol/B4: 5.5257  Sterimol/L: 13.467 
 
 Surface and Volume Properties
  Accessible surface: 530.737  Positive charged surface: 365.426  Negative charged surface: 160.311  Volume: 324.375
  Hydrophobic surface: 530.737  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:


MMs02295675
NCID-ZINC01657604