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CHEMDIV-ZINC04909583

 MMsINC code: MMs00964035
Type: Neutral
Formula: C22H23N3O3
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCOC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H23N3O3/c1-25-20(17-13-24-18-10-6-5-7-14(17)18)19(21(26)23-11-12-28-2)15-8-3-4-9-16(15)22(25)27/h3-10,13,19-20,24H,11-12H2,1-2H3,(H,23,26)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -3.85646  SlogP: 2.9365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242895  Sterimol/B1: 2.11147  Sterimol/B2: 4.45898  Sterimol/B3: 6.90632
  Sterimol/B4: 8.41941  Sterimol/L: 16.14 
 
 Surface and Volume Properties
  Accessible surface: 637.26  Positive charged surface: 448.473  Negative charged surface: 185.971  Volume: 365.5
  Hydrophobic surface: 543.424  Hydrophilic surface: 93.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.