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PUBCHEM-ZINC05446314

 MMsINC code: MMs03272226
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)=76.6382 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: 0.0869246  Sterimol/B1: 1.969  Sterimol/B2: 3.64793  Sterimol/B3: 4.58577
  Sterimol/B4: 11.3692  Sterimol/L: 18.3793 
 
 Surface and Volume Properties
  Accessible surface: 716.41  Positive charged surface: 507.761  Negative charged surface: 208.649  Volume: 408.625
  Hydrophobic surface: 560.959  Hydrophilic surface: 155.451
 
 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