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NCID-ZINC05550168

 MMsINC code: MMs02474107
Type: Neutral
Formula: C25H24N2O2
SMILES:   O(C)c1ccc(cc1)C1N2CCCc3c2c(N=C1c1ccc(OC)cc1)ccc3
InChI:   InChI=1/C25H24N2O2/c1-28-20-12-8-17(9-13-20)23-25(19-10-14-21(29-2)15-11-19)27-16-4-6-18-5-3-7-22(26-23)24(18)27/h3,5,7-15,25H,4,6,16H2,1-2H3/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=181.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -5.93897  SlogP: 5.42757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104809  Sterimol/B1: 2.13267  Sterimol/B2: 2.25763  Sterimol/B3: 5.32667
  Sterimol/B4: 9.95756  Sterimol/L: 16.0718 
 
 Surface and Volume Properties
  Accessible surface: 632.846  Positive charged surface: 466.668  Negative charged surface: 166.178  Volume: 381.625
  Hydrophobic surface: 600.114  Hydrophilic surface: 32.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.