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COMGENEX-ZINC06834346

 MMsINC code: MMs01213473
Type: Ionized
Formula: C24H30N3O2+
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NCC[NH+]1CCCC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H29N3O2/c1-29-19-10-8-18(9-11-19)21(22-17-26-23-7-3-2-6-20(22)23)16-24(28)25-12-15-27-13-4-5-14-27/h2-3,6-11,17,21,26H,4-5,12-16H2,1H3,(H,25,28)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.523 g/mol  logS: -3.88302  SlogP: 2.4934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657242  Sterimol/B1: 2.50912  Sterimol/B2: 3.88222  Sterimol/B3: 4.17778
  Sterimol/B4: 8.97504  Sterimol/L: 20.2215 
 
 Surface and Volume Properties
  Accessible surface: 698.301  Positive charged surface: 517.052  Negative charged surface: 179.885  Volume: 409.375
  Hydrophobic surface: 585.061  Hydrophilic surface: 113.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01213472
COMGENEX-ZINC06834346