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NCID-ZINC01612990

 MMsINC code: MMs02263185
Type: Neutral
Formula: C25H29N2O2+
SMILES:   OC(=O)CCCCCCC[n+]1cc2c(cc1)c(c1[nH]c3c(c1c2C)cccc3)C
InChI:   InChI=1/C25H28N2O2/c1-17-21-16-27(14-9-5-3-4-6-12-23(28)29)15-13-19(21)18(2)25-24(17)20-10-7-8-11-22(20)26-25/h7-8,10-11,13,15-16H,3-6,9,12,14H2,1-2H3,(H,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.519 g/mol  logS: -6.15872  SlogP: 6.07024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364904  Sterimol/B1: 2.06243  Sterimol/B2: 3.29064  Sterimol/B3: 4.74577
  Sterimol/B4: 8.9951  Sterimol/L: 22.8496 
 
 Surface and Volume Properties
  Accessible surface: 716.664  Positive charged surface: 473.637  Negative charged surface: 219.936  Volume: 400
  Hydrophobic surface: 574.93  Hydrophilic surface: 141.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs02263186
NCID-ZINC01612990