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PUBCHEM-ZINC01529377

 MMsINC code: MMs02812875
Type: Ionized
Formula: C21H30N3O3+
SMILES:   Oc1ccc(cc1)CC([NH2+]Cc1ccccc1)C(=O)NC(NO)CC(C)C
InChI:   InChI=1/C21H29N3O3/c1-15(2)12-20(24-27)23-21(26)19(13-16-8-10-18(25)11-9-16)22-14-17-6-4-3-5-7-17/h3-11,15,19-20,22,24-25,27H,12-14H2,1-2H3,(H,23,26)/p+1/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.489 g/mol  logS: -3.67588  SlogP: 1.80047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102293  Sterimol/B1: 2.44751  Sterimol/B2: 5.53941  Sterimol/B3: 5.76503
  Sterimol/B4: 7.17236  Sterimol/L: 16.7272 
 
 Surface and Volume Properties
  Accessible surface: 699.313  Positive charged surface: 448.472  Negative charged surface: 250.841  Volume: 385.375
  Hydrophobic surface: 503.822  Hydrophilic surface: 195.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs02812874
PUBCHEM-ZINC01529377