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PUBCHEM-ZINC06462083

 MMsINC code: MMs03748799
Type: Neutral
Formula: C23H23N3O
SMILES:   O(c1cc(ccc1)-c1c(CC)c(nc(N)c1C#N)CCC)c1ccccc1
InChI:   InChI=1/C23H23N3O/c1-3-9-21-19(4-2)22(20(15-24)23(25)26-21)16-10-8-13-18(14-16)27-17-11-6-5-7-12-17/h5-8,10-14H,3-4,9H2,1-2H3,(H2,25,26)

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Potential Energy
Epot(MMFF94)=89.3051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.457 g/mol  logS: -6.42497  SlogP: 5.50962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21009  Sterimol/B1: 4.14885  Sterimol/B2: 4.96759  Sterimol/B3: 5.64907
  Sterimol/B4: 5.93578  Sterimol/L: 15.4224 
 
 Surface and Volume Properties
  Accessible surface: 626.758  Positive charged surface: 392.742  Negative charged surface: 233.197  Volume: 365.5
  Hydrophobic surface: 461.907  Hydrophilic surface: 164.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.