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IBS-ZINC02414477

 MMsINC code: MMs01856339
Type: Neutral
Formula: C24H28N3O2+
SMILES:   O(C)c1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)N(C(C)C)c1ccccc1
InChI:   InChI=1/C24H28N3O2/c1-18(2)27(20-8-5-4-6-9-20)24(28)17-25-16-22(26-15-7-10-23(25)26)19-11-13-21(29-3)14-12-19/h4-6,8-9,11-14,16,18H,7,10,15,17H2,1-3H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.507 g/mol  logS: -4.96061  SlogP: 4.37177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106441  Sterimol/B1: 3.50042  Sterimol/B2: 4.65538  Sterimol/B3: 6.11751
  Sterimol/B4: 6.44806  Sterimol/L: 19.5791 
 
 Surface and Volume Properties
  Accessible surface: 679.281  Positive charged surface: 472.498  Negative charged surface: 206.783  Volume: 392.25
  Hydrophobic surface: 584.043  Hydrophilic surface: 95.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.