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PUBCHEM-ZINC05446314

 MMsINC code: MMs03272225
Type: Ionized
Formula: C24H29N2O3+
SMILES:   O=C1/C(=C(/O)\c2ccc(cc2)C)/C(N(CCC[NH+](C)C)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C24H28N2O3/c1-16-6-10-18(11-7-16)21-20(22(27)19-12-8-17(2)9-13-19)23(28)24(29)26(21)15-5-14-25(3)4/h6-13,21,27H,5,14-15H2,1-4H3/p+1/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.507 g/mol  logS: -4.88571  SlogP: 2.35524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.275921  Sterimol/B1: 2.13025  Sterimol/B2: 3.23634  Sterimol/B3: 8.03728
  Sterimol/B4: 9.55912  Sterimol/L: 16.0307 
 
 Surface and Volume Properties
  Accessible surface: 688.809  Positive charged surface: 493.783  Negative charged surface: 195.026  Volume: 409.25
  Hydrophobic surface: 512.508  Hydrophilic surface: 176.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03272219
PUBCHEM-ZINC05446314