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IBS-ZINC02222202

 MMsINC code: MMs01807421
Type: Neutral
Formula: C26H24N3O2+
SMILES:   O(c1ccc(NC(=O)C[n+]2cc(n3CCCc23)-c2ccccc2)cc1)c1ccccc1
InChI:   InChI=1/C26H23N3O2/c30-25(27-21-13-15-23(16-14-21)31-22-10-5-2-6-11-22)19-28-18-24(20-8-3-1-4-9-20)29-17-7-12-26(28)29/h1-6,8-11,13-16,18H,7,12,17,19H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.497 g/mol  logS: -6.14451  SlogP: 5.35257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133905  Sterimol/B1: 2.93087  Sterimol/B2: 4.15392  Sterimol/B3: 6.46454
  Sterimol/B4: 8.02067  Sterimol/L: 19.5976 
 
 Surface and Volume Properties
  Accessible surface: 716.67  Positive charged surface: 460.991  Negative charged surface: 255.679  Volume: 407.125
  Hydrophobic surface: 647.117  Hydrophilic surface: 69.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.