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CHEMDIV-ZINC05143012

 MMsINC code: MMs00991671
Type: Neutral
Formula: C22H28N2O2
SMILES:   O=C(c1ccccc1C)c1n(ccc1)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C22H28N2O2/c1-15-9-6-11-19(17(15)3)23-21(25)14-24-13-7-12-20(24)22(26)18-10-5-4-8-16(18)2/h4-5,7-8,10,12-13,15,17,19H,6,9,11,14H2,1-3H3,(H,23,25)/t15-,17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -4.78246  SlogP: 4.23482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119991  Sterimol/B1: 2.17952  Sterimol/B2: 3.30925  Sterimol/B3: 5.78431
  Sterimol/B4: 7.00163  Sterimol/L: 16.1297 
 
 Surface and Volume Properties
  Accessible surface: 626.041  Positive charged surface: 407.693  Negative charged surface: 218.348  Volume: 368
  Hydrophobic surface: 534.557  Hydrophilic surface: 91.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.