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PUBCHEM-ZINC06634565

 MMsINC code: MMs03831233
Type: Neutral
Formula: C28H33N3O
SMILES:   O=C(N1N=C\2C(CCC/C/2=C\c2ccccc2)C1c1ccccc1)CN1CCC(CC1)C
InChI:   InChI=1/C28H33N3O/c1-21-15-17-30(18-16-21)20-26(32)31-28(23-11-6-3-7-12-23)25-14-8-13-24(27(25)29-31)19-22-9-4-2-5-10-22/h2-7,9-12,19,21,25,28H,8,13-18,20H2,1H3/b24-19-/t25-,28-/m1/s1

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Potential Energy
Epot(MMFF94)=144.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.592 g/mol  logS: -6.0667  SlogP: 5.637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128097  Sterimol/B1: 3.76086  Sterimol/B2: 5.22752  Sterimol/B3: 5.63469
  Sterimol/B4: 7.51211  Sterimol/L: 16.9737 
 
 Surface and Volume Properties
  Accessible surface: 690.83  Positive charged surface: 492.777  Negative charged surface: 198.053  Volume: 439.875
  Hydrophobic surface: 648.943  Hydrophilic surface: 41.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules


MMs03831234
PUBCHEM-ZINC06634565