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PUBCHEM-ZINC06382409

 MMsINC code: MMs03697381
Type: Ionized
Formula: C24H29N2O4+
SMILES:   OC1=C(C(=O)c2cc(ccc2C)C)C(N(CCC[NH+](C)C)C1=O)c1cc(O)ccc1
InChI:   InChI=1/C24H28N2O4/c1-15-9-10-16(2)19(13-15)22(28)20-21(17-7-5-8-18(27)14-17)26(24(30)23(20)29)12-6-11-25(3)4/h5,7-10,13-14,21,27,29H,6,11-12H2,1-4H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -4.52376  SlogP: 2.21744  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14146  Sterimol/B1: 2.58823  Sterimol/B2: 4.38068  Sterimol/B3: 4.38369
  Sterimol/B4: 8.84145  Sterimol/L: 15.8019 
 
 Surface and Volume Properties
  Accessible surface: 651.511  Positive charged surface: 460.772  Negative charged surface: 190.739  Volume: 411.5
  Hydrophobic surface: 451.091  Hydrophilic surface: 200.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03697376
PUBCHEM-ZINC06382409