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COMGENEX-ZINC06835819

 MMsINC code: MMs01214534
Type: Neutral
Formula: C25H23N3O3
SMILES:   O=C(NC(C)c1ccccc1)CC(c1cc([N+](=O)[O-])ccc1)c1c2c([nH]c1)ccc
c2
InChI:   InChI=1/C25H23N3O3/c1-17(18-8-3-2-4-9-18)27-25(29)15-22(19-10-7-11-20(14-19)28(30)31)23-16-26-24-13-6-5-12-21(23)24/h2-14,16-17,22,26H,15H2,1H3,(H,27,29)/t17-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -6.2921  SlogP: 5.571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138101  Sterimol/B1: 3.98061  Sterimol/B2: 4.95579  Sterimol/B3: 5.97178
  Sterimol/B4: 6.93612  Sterimol/L: 17.2189 
 
 Surface and Volume Properties
  Accessible surface: 696.758  Positive charged surface: 361.316  Negative charged surface: 331.463  Volume: 399.875
  Hydrophobic surface: 529.129  Hydrophilic surface: 167.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.