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PUBCHEM-ZINC06380211

 MMsINC code: MMs03693972
Type: Ionized
Formula: C24H29N2O4+
SMILES:   O(C)c1cc(ccc1)C(=O)C1C(N(CC[NH+](CC)CC)C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C24H28N2O4/c1-4-25(5-2)14-15-26-21(17-10-7-6-8-11-17)20(23(28)24(26)29)22(27)18-12-9-13-19(16-18)30-3/h6-13,16,20-21H,4-5,14-15H2,1-3H3/p+1/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -4.33924  SlogP: 1.6669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946273  Sterimol/B1: 2.33603  Sterimol/B2: 3.78508  Sterimol/B3: 6.07082
  Sterimol/B4: 7.70623  Sterimol/L: 18.1684 
 
 Surface and Volume Properties
  Accessible surface: 692.126  Positive charged surface: 467.966  Negative charged surface: 224.16  Volume: 413.25
  Hydrophobic surface: 528.162  Hydrophilic surface: 163.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs03693967
PUBCHEM-ZINC06380211