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PUBCHEM-ZINC03678795

 MMsINC code: MMs03040244
Type: Ionized
Formula: C24H29N2O4+
SMILES:   O(CC(C)C)c1ccc(cc1OC)C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C24H28N2O4/c1-14(2)13-30-20-10-9-15(11-21(20)28-3)22-23-17(12-19(26-22)24(27)29-4)16-7-5-6-8-18(16)25-23/h5-11,14,19,22,25-26H,12-13H2,1-4H3/p+1/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -4.73526  SlogP: 3.05727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942854  Sterimol/B1: 3.31403  Sterimol/B2: 4.72729  Sterimol/B3: 5.51239
  Sterimol/B4: 7.54767  Sterimol/L: 18.4971 
 
 Surface and Volume Properties
  Accessible surface: 728.862  Positive charged surface: 549.117  Negative charged surface: 174.895  Volume: 412.125
  Hydrophobic surface: 614.93  Hydrophilic surface: 113.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03040243
PUBCHEM-ZINC03678795