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IFLAB-ZINC03911849

 MMsINC code: MMs02006889
Type: Neutral
Formula: C21H22N2O2
SMILES:   Oc1nc2c(cc1CCNC(=O)c1ccc(cc1)C)c(ccc2C)C
InChI:   InChI=1/C21H22N2O2/c1-13-4-8-16(9-5-13)20(24)22-11-10-17-12-18-14(2)6-7-15(3)19(18)23-21(17)25/h4-9,12H,10-11H2,1-3H3,(H,22,24)(H,23,25)

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Potential Energy
Epot(MMFF94)=78.557 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: 0.0370589  Sterimol/B1: 3.1283  Sterimol/B2: 4.31632  Sterimol/B3: 4.82629
  Sterimol/B4: 4.84728  Sterimol/L: 19.5819 
 
 Surface and Volume Properties
  Accessible surface: 623.12  Positive charged surface: 372.378  Negative charged surface: 245.551  Volume: 337.25
  Hydrophobic surface: 518.527  Hydrophilic surface: 104.593
 
 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.