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NCID-ZINC01570312

 MMsINC code: MMs02230684
Type: Neutral
Formula: C24H28N3O+
SMILES:   Oc1cc2c3c([nH]c2cc1)c(c1c(c[n+](cc1)CCN1CCCCC1)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+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.508 g/mol  logS: -4.9353  SlogP: 4.83654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292499  Sterimol/B1: 2.0065  Sterimol/B2: 3.11236  Sterimol/B3: 3.53858
  Sterimol/B4: 9.13038  Sterimol/L: 19.8748 
 
 Surface and Volume Properties
  Accessible surface: 659.728  Positive charged surface: 462.268  Negative charged surface: 174.369  Volume: 381
  Hydrophobic surface: 565.178  Hydrophilic surface: 94.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs02230685
NCID-ZINC01570312