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PUBCHEM-ZINC02980135

 MMsINC code: MMs02972870
Type: Neutral
Formula: C23H23N3O4
SMILES:   O=C1C2C(Nc3c(N(C(=O)CCC)C2c2ccc([N+](=O)[O-])cc2)cccc3)=CCC1
InChI:   InChI=1/C23H23N3O4/c1-2-6-21(28)25-19-9-4-3-7-17(19)24-18-8-5-10-20(27)22(18)23(25)15-11-13-16(14-12-15)26(29)30/h3-4,7-9,11-14,22-24H,2,5-6,10H2,1H3/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -5.28064  SlogP: 4.8532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285012  Sterimol/B1: 4.44398  Sterimol/B2: 5.51516  Sterimol/B3: 5.56563
  Sterimol/B4: 5.59716  Sterimol/L: 14.9076 
 
 Surface and Volume Properties
  Accessible surface: 613.275  Positive charged surface: 367.07  Negative charged surface: 246.205  Volume: 374.125
  Hydrophobic surface: 426.61  Hydrophilic surface: 186.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.