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NCID-ZINC01639793

 MMsINC code: MMs02281969
Type: Ionized
Formula: C24H28NO3+
SMILES:   O(CC[NH+]1CCCC1)c1ccc(cc1)\C=C\1/CCc2c(ccc(OC)c2)C/1=O
InChI:   InChI=1/C24H27NO3/c1-27-22-10-11-23-19(17-22)6-7-20(24(23)26)16-18-4-8-21(9-5-18)28-15-14-25-12-2-3-13-25/h4-5,8-11,16-17H,2-3,6-7,12-15H2,1H3/p+1/b20-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.492 g/mol  logS: -4.87898  SlogP: 2.96517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0445216  Sterimol/B1: 2.32266  Sterimol/B2: 3.6419  Sterimol/B3: 4.304
  Sterimol/B4: 7.93152  Sterimol/L: 21.4715 
 
 Surface and Volume Properties
  Accessible surface: 701.481  Positive charged surface: 529.239  Negative charged surface: 172.242  Volume: 391.25
  Hydrophobic surface: 643.09  Hydrophilic surface: 58.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs02281968
NCID-ZINC01639793