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PUBCHEM-ZINC06025013

 MMsINC code: MMs03500038
Type: Neutral
Formula: C24H23N3O
SMILES:   O=C(NC(C)c1ccccc1)CC(c1ccccc1)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C24H23N3O/c1-18(19-10-4-2-5-11-19)26-24(28)16-21(20-12-6-3-7-13-20)22-17-25-23-14-8-9-15-27(22)23/h2-15,17-18,21H,16H2,1H3,(H,26,28)/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.468 g/mol  logS: -4.59573  SlogP: 4.8755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120917  Sterimol/B1: 2.08058  Sterimol/B2: 2.88695  Sterimol/B3: 6.46957
  Sterimol/B4: 7.70044  Sterimol/L: 18.4011 
 
 Surface and Volume Properties
  Accessible surface: 664.359  Positive charged surface: 388.679  Negative charged surface: 275.68  Volume: 374
  Hydrophobic surface: 601.711  Hydrophilic surface: 62.648
 
 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.