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CHEMBRIDGE-ZINC04846004

 MMsINC code: MMs00802523
Type: Ionized
Formula: C25H31N2O3+
SMILES:   O=C1C(C(=O)c2ccccc2)C(N(CCC[NH+](CC)CC)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C25H30N2O3/c1-4-26(5-2)16-9-17-27-22(19-14-12-18(3)13-15-19)21(24(29)25(27)30)23(28)20-10-7-6-8-11-20/h6-8,10-15,21-22H,4-5,9,16-17H2,1-3H3/p+1/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.534 g/mol  logS: -4.96455  SlogP: 2.35682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151447  Sterimol/B1: 3.70281  Sterimol/B2: 6.063  Sterimol/B3: 6.32073
  Sterimol/B4: 8.32687  Sterimol/L: 16.9351 
 
 Surface and Volume Properties
  Accessible surface: 741.918  Positive charged surface: 463.346  Negative charged surface: 278.572  Volume: 423.125
  Hydrophobic surface: 590.923  Hydrophilic surface: 150.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00802518
CHEMBRIDGE-ZINC04846004