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IBS-ZINC02209716

 MMsINC code: MMs01803657
Type: Neutral
Formula: C21H28N2O3
SMILES:   O1CCCC1CN(CC1=Cc2c(NC1=O)cc(cc2)C)C(=O)CC(C)C
InChI:   InChI=1/C21H28N2O3/c1-14(2)9-20(24)23(13-18-5-4-8-26-18)12-17-11-16-7-6-15(3)10-19(16)22-21(17)25/h6-7,10-11,14,18H,4-5,8-9,12-13H2,1-3H3,(H,22,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -4.69987  SlogP: 3.38422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835336  Sterimol/B1: 2.56983  Sterimol/B2: 4.83851  Sterimol/B3: 5.08404
  Sterimol/B4: 7.30656  Sterimol/L: 16.2134 
 
 Surface and Volume Properties
  Accessible surface: 640.635  Positive charged surface: 456.896  Negative charged surface: 183.739  Volume: 362.75
  Hydrophobic surface: 522.539  Hydrophilic surface: 118.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.