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PUBCHEM-ZINC03678764

 MMsINC code: MMs03040222
Type: Ionized
Formula: C25H23N2O3+
SMILES:   O(c1ccc(cc1)C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O)c1ccccc1
InChI:   InChI=1/C25H22N2O3/c1-29-25(28)22-15-20-19-9-5-6-10-21(19)26-24(20)23(27-22)16-11-13-18(14-12-16)30-17-7-3-2-4-8-17/h2-14,22-23,26-27H,15H2,1H3/p+1/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.47 g/mol  logS: -5.68646  SlogP: 3.80617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143223  Sterimol/B1: 2.37209  Sterimol/B2: 2.5225  Sterimol/B3: 6.62678
  Sterimol/B4: 11.7638  Sterimol/L: 15.8944 
 
 Surface and Volume Properties
  Accessible surface: 697.382  Positive charged surface: 445.711  Negative charged surface: 246.367  Volume: 393.75
  Hydrophobic surface: 615.235  Hydrophilic surface: 82.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03040221
PUBCHEM-ZINC03678764