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CHEMDIV-ZINC03895716

 MMsINC code: MMs00917565
Type: Neutral
Formula: C22H35N3O2
SMILES:   O=C(NC(C(C)C)C(=O)NCc1cccnc1)C1CCC(CC1)C(C)(C)C
InChI:   InChI=1/C22H35N3O2/c1-15(2)19(21(27)24-14-16-7-6-12-23-13-16)25-20(26)17-8-10-18(11-9-17)22(3,4)5/h6-7,12-13,15,17-19H,8-11,14H2,1-5H3,(H,24,27)(H,25,26)/t17-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.541 g/mol  logS: -5.09159  SlogP: 3.9575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05822  Sterimol/B1: 2.55092  Sterimol/B2: 2.55706  Sterimol/B3: 5.07314
  Sterimol/B4: 6.80167  Sterimol/L: 21.0014 
 
 Surface and Volume Properties
  Accessible surface: 672.877  Positive charged surface: 488.346  Negative charged surface: 184.531  Volume: 393.75
  Hydrophobic surface: 502.886  Hydrophilic surface: 169.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.