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IBS-ZINC02412447

 MMsINC code: MMs01855667
Type: Neutral
Formula: C23H24N3O3+
SMILES:   O(C)c1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)Nc1cc(ccc1)C(=O)C
InChI:   InChI=1/C23H23N3O3/c1-16(27)18-5-3-6-19(13-18)24-22(28)15-25-14-21(26-12-4-7-23(25)26)17-8-10-20(29-2)11-9-17/h3,5-6,8-11,13-14H,4,7,12,15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.463 g/mol  logS: -4.72445  SlogP: 3.77147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838687  Sterimol/B1: 2.44619  Sterimol/B2: 2.87068  Sterimol/B3: 5.74197
  Sterimol/B4: 9.37313  Sterimol/L: 19.1802 
 
 Surface and Volume Properties
  Accessible surface: 691.058  Positive charged surface: 479.185  Negative charged surface: 211.873  Volume: 384.375
  Hydrophobic surface: 569.493  Hydrophilic surface: 121.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.