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IBS-ZINC05270918

 MMsINC code: MMs01936335
Type: Neutral
Formula: C23H26N4O
SMILES:   O=C(N1CCN(CC1)c1nc(c2c(CCC2)c1C#N)C(C)C)c1ccccc1
InChI:   InChI=1/C23H26N4O/c1-16(2)21-19-10-6-9-18(19)20(15-24)22(25-21)26-11-13-27(14-12-26)23(28)17-7-4-3-5-8-17/h3-5,7-8,16H,6,9-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=163.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.488 g/mol  logS: -4.46416  SlogP: 3.52772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11709  Sterimol/B1: 2.75924  Sterimol/B2: 3.00974  Sterimol/B3: 5.85614
  Sterimol/B4: 9.12843  Sterimol/L: 16.9519 
 
 Surface and Volume Properties
  Accessible surface: 657.38  Positive charged surface: 437.229  Negative charged surface: 220.151  Volume: 380.375
  Hydrophobic surface: 515.837  Hydrophilic surface: 141.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.