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ENAMINE-ZINC06112989

 MMsINC code: MMs01657353
Type: Ionized
Formula: C23H26N3O5+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(=O)CN1C(=O)C2C(C3CC2C=C3)C1=
O
InChI:   InChI=1/C23H25N3O5/c27-19(12-26-22(28)20-15-2-3-16(10-15)21(20)23(26)29)25-7-5-24(6-8-25)11-14-1-4-17-18(9-14)31-13-30-17/h1-4,9,15-16,20-21H,5-8,10-13H2/p+1/t15-,16+,20-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.477 g/mol  logS: -2.34983  SlogP: -0.2841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045134  Sterimol/B1: 3.27802  Sterimol/B2: 4.14922  Sterimol/B3: 4.75481
  Sterimol/B4: 6.50643  Sterimol/L: 19.9109 
 
 Surface and Volume Properties
  Accessible surface: 687.51  Positive charged surface: 497.309  Negative charged surface: 190.2  Volume: 396.625
  Hydrophobic surface: 494.759  Hydrophilic surface: 192.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs01657352
ENAMINE-ZINC06112989