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PUBCHEM-ZINC04954304

MMsINC code: MMs03185960

Type: Ionized
Formula: C23H27N2O4+
SMILES:   Oc1ccc(cc1)C1N(CC[NH+](C)C)C(=O)C(=O)C1C(=O)c1cc(ccc1C)C
InChI:   InChI=1/C23H26N2O4/c1-14-5-6-15(2)18(13-14)21(27)19-20(16-7-9-17(26)10-8-16)25(12-11-24(3)4)23(29)22(19)28/h5-10,13,19-20,26H,11-12H2,1-4H3/p+1/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.1334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.479 g/mol  logS: -4.22033  SlogP: 1.20054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182301  Sterimol/B1: 2.60354  Sterimol/B2: 3.22958  Sterimol/B3: 6.72994
  Sterimol/B4: 8.60456  Sterimol/L: 17.1223 
 
 Surface and Volume Properties
  Accessible surface: 675.228  Positive charged surface: 438.26  Negative charged surface: 236.968  Volume: 395.75
  Hydrophobic surface: 474.87  Hydrophilic surface: 200.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs03185959
PUBCHEM-ZINC04954304