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COMGENEX-ZINC06838862

 MMsINC code: MMs01216773
Type: Neutral
Formula: C24H23N3O4
SMILES:   o1cccc1CNC(=O)CC(c1cc([N+](=O)[O-])ccc1)c1c2c([nH]c1)c(ccc2)
CC
InChI:   InChI=1/C24H23N3O4/c1-2-16-6-4-10-20-22(15-26-24(16)20)21(17-7-3-8-18(12-17)27(29)30)13-23(28)25-14-19-9-5-11-31-19/h3-12,15,21,26H,2,13-14H2,1H3,(H,25,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -6.39215  SlogP: 5.33627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120256  Sterimol/B1: 3.32866  Sterimol/B2: 4.43558  Sterimol/B3: 6.11066
  Sterimol/B4: 8.82775  Sterimol/L: 18.654 
 
 Surface and Volume Properties
  Accessible surface: 705.756  Positive charged surface: 375.255  Negative charged surface: 326.475  Volume: 397.75
  Hydrophobic surface: 517.245  Hydrophilic surface: 188.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.