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NCID-ZINC05104062

 MMsINC code: MMs02440403
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)=92.0851 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: 0.0349387  Sterimol/B1: 3.19993  Sterimol/B2: 3.23182  Sterimol/B3: 4.617
  Sterimol/B4: 4.84522  Sterimol/L: 23.3843 
 
 Surface and Volume Properties
  Accessible surface: 696.353  Positive charged surface: 525.484  Negative charged surface: 170.869  Volume: 389.25
  Hydrophobic surface: 624.726  Hydrophilic surface: 71.627
 
 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:


MMs02440402
NCID-ZINC05104062