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NCID-ZINC03948613

 MMsINC code: MMs02382046
Type: Ionized
Formula: C24H28NO5+
SMILES:   O(C)c1cc2c3c(C[NH+]4C(CCC4)C3O)c3cc(OC)c(OC)cc3c2cc1OC
InChI:   InChI=1/C24H27NO5/c1-27-19-8-13-14-9-20(28-2)22(30-4)11-16(14)23-17(15(13)10-21(19)29-3)12-25-7-5-6-18(25)24(23)26/h8-11,18,24,26H,5-7,12H2,1-4H3/p+1/t18-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.49 g/mol  logS: -5.66146  SlogP: 2.9836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373342  Sterimol/B1: 2.92572  Sterimol/B2: 3.35688  Sterimol/B3: 5.09263
  Sterimol/B4: 11.4089  Sterimol/L: 15.6333 
 
 Surface and Volume Properties
  Accessible surface: 683.71  Positive charged surface: 563.131  Negative charged surface: 99.8026  Volume: 396.375
  Hydrophobic surface: 608.213  Hydrophilic surface: 75.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02382045
NCID-ZINC03948613