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PUBCHEM-ZINC05599909

 MMsINC code: MMs03320027
Type: Ionized
Formula: C24H30NO3+
SMILES:   O(c1cc(OC)c(O)cc1)c1cc2C34C(C([NH+](CC3)C)Cc2cc1)CCCC4
InChI:   InChI=1/C24H29NO3/c1-25-12-11-24-10-4-3-5-19(24)21(25)13-16-6-7-17(14-20(16)24)28-18-8-9-22(26)23(15-18)27-2/h6-9,14-15,19,21,26H,3-5,10-13H2,1-2H3/p+1/t19-,21+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.508 g/mol  logS: -5.02075  SlogP: 3.46417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109128  Sterimol/B1: 2.08551  Sterimol/B2: 3.48124  Sterimol/B3: 4.77407
  Sterimol/B4: 8.51667  Sterimol/L: 16.2884 
 
 Surface and Volume Properties
  Accessible surface: 637.42  Positive charged surface: 506.799  Negative charged surface: 130.621  Volume: 384.25
  Hydrophobic surface: 553.277  Hydrophilic surface: 84.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03320026
PUBCHEM-ZINC05599909