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NCID-ZINC01612992

 MMsINC code: MMs02263188
Type: Neutral
Formula: C26H31N2O2+
SMILES:   O(C(=O)CCCCCCC[n+]1cc2c(cc1)c(c1[nH]c3c(c1c2C)cccc3)C)C
InChI:   InChI=1/C26H30N2O2/c1-18-22-17-28(15-10-6-4-5-7-13-24(29)30-3)16-14-20(22)19(2)26-25(18)21-11-8-9-12-23(21)27-26/h8-9,11-12,14,16-17H,4-7,10,13,15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.546 g/mol  logS: -6.57105  SlogP: 6.15864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.037082  Sterimol/B1: 2.11028  Sterimol/B2: 2.57492  Sterimol/B3: 5.19257
  Sterimol/B4: 8.99427  Sterimol/L: 24.3084 
 
 Surface and Volume Properties
  Accessible surface: 754.333  Positive charged surface: 529.201  Negative charged surface: 202.041  Volume: 421
  Hydrophobic surface: 668.473  Hydrophilic surface: 85.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.