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PUBCHEM-ZINC06381091

 MMsINC code: MMs03695316
Type: Neutral
Formula: C28H29N3O
SMILES:   O=C(n1ccnc1)C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(CC)C
InChI:   InChI=1/C28H29N3O/c1-3-22(2)26(27(32)31-20-19-29-21-31)30-28(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-22,26,30H,3H2,1-2H3/t22-,26-/m1/s1

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Potential Energy
Epot(MMFF94)=181.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.56 g/mol  logS: -6.58703  SlogP: 5.8312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.463561  Sterimol/B1: 2.11256  Sterimol/B2: 4.03716  Sterimol/B3: 7.43874
  Sterimol/B4: 10.8636  Sterimol/L: 14.7945 
 
 Surface and Volume Properties
  Accessible surface: 654.378  Positive charged surface: 406.033  Negative charged surface: 248.345  Volume: 432.25
  Hydrophobic surface: 576.073  Hydrophilic surface: 78.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.