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NCID-ZINC01570312

 MMsINC code: MMs02230685
Type: Ionized
Formula: C24H29N3O+2
SMILES:   Oc1cc2c3c([nH]c2cc1)c(c1c(c[n+](cc1)CC[NH+]1CCCCC1)c3C)C
InChI:   InChI=1/C24H27N3O/c1-16-21-15-27(13-12-26-9-4-3-5-10-26)11-8-19(21)17(2)24-23(16)20-14-18(28)6-7-22(20)25-24/h6-8,11,14-15,28H,3-5,9-10,12-13H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.516 g/mol  logS: -4.91091  SlogP: 3.41944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338737  Sterimol/B1: 2.13703  Sterimol/B2: 3.17148  Sterimol/B3: 3.75342
  Sterimol/B4: 9.32596  Sterimol/L: 19.8809 
 
 Surface and Volume Properties
  Accessible surface: 659.624  Positive charged surface: 474.462  Negative charged surface: 164.531  Volume: 388.625
  Hydrophobic surface: 548.553  Hydrophilic surface: 111.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs02230684
NCID-ZINC01570312