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CHEMDIV-ZINC06901949

 MMsINC code: MMs01059608
Type: Neutral
Formula: C21H25N3O3
SMILES:   O=C1N(CCN(CC)CC)C(C(c2c1cccc2)C(O)=O)c1cccnc1
InChI:   InChI=1/C21H25N3O3/c1-3-23(4-2)12-13-24-19(15-8-7-11-22-14-15)18(21(26)27)16-9-5-6-10-17(16)20(24)25/h5-11,14,18-19H,3-4,12-13H2,1-2H3,(H,26,27)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -2.54136  SlogP: 2.8842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164386  Sterimol/B1: 3.96645  Sterimol/B2: 4.20781  Sterimol/B3: 5.14405
  Sterimol/B4: 6.89971  Sterimol/L: 15.1197 
 
 Surface and Volume Properties
  Accessible surface: 599.388  Positive charged surface: 407.554  Negative charged surface: 191.834  Volume: 360.75
  Hydrophobic surface: 447.507  Hydrophilic surface: 151.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.