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PUBCHEM-ZINC06020675

 MMsINC code: MMs03495795
Type: Ionized
Formula: C21H29N2O3+
SMILES:   O(CC(O)C[NH2+]C(CCc1ccccc1)C)c1ccc(cc1)CC(=O)N
InChI:   InChI=1/C21H28N2O3/c1-16(7-8-17-5-3-2-4-6-17)23-14-19(24)15-26-20-11-9-18(10-12-20)13-21(22)25/h2-6,9-12,16,19,23-24H,7-8,13-15H2,1H3,(H2,22,25)/p+1/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.474 g/mol  logS: -3.64721  SlogP: 1.03874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361907  Sterimol/B1: 2.10935  Sterimol/B2: 3.16304  Sterimol/B3: 4.1084
  Sterimol/B4: 7.94891  Sterimol/L: 21.9781 
 
 Surface and Volume Properties
  Accessible surface: 700.422  Positive charged surface: 477.798  Negative charged surface: 222.623  Volume: 373.5
  Hydrophobic surface: 530.465  Hydrophilic surface: 169.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03495794
PUBCHEM-ZINC06020675