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IFLAB-ZINC03911899

 MMsINC code: MMs02006936
Type: Neutral
Formula: C21H22N2O2
SMILES:   Oc1nc2c(cc1CCNC(=O)c1cc(ccc1)C)ccc(C)c2C
InChI:   InChI=1/C21H22N2O2/c1-13-5-4-6-17(11-13)20(24)22-10-9-18-12-16-8-7-14(2)15(3)19(16)23-21(18)25/h4-8,11-12H,9-10H2,1-3H3,(H,22,24)(H,23,25)

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Potential Energy
Epot(MMFF94)=79.4699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -5.00654  SlogP: 3.83813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448068  Sterimol/B1: 2.28045  Sterimol/B2: 3.26421  Sterimol/B3: 5.13821
  Sterimol/B4: 5.20786  Sterimol/L: 20.2097 
 
 Surface and Volume Properties
  Accessible surface: 626.669  Positive charged surface: 374.699  Negative charged surface: 246.657  Volume: 337.375
  Hydrophobic surface: 517.024  Hydrophilic surface: 109.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.