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IFLAB-ZINC04263175

 MMsINC code: MMs02031659
Type: Neutral
Formula: C27H36N2O2
SMILES:   OC1(CCN(CC1C(=O)c1ccccc1)C1CC(NC(C1)(C)C)(C)C)c1ccccc1
InChI:   InChI=1/C27H36N2O2/c1-25(2)17-22(18-26(3,4)28-25)29-16-15-27(31,21-13-9-6-10-14-21)23(19-29)24(30)20-11-7-5-8-12-20/h5-14,22-23,28,31H,15-19H2,1-4H3/t23-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.597 g/mol  logS: -4.88829  SlogP: 4.6997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154936  Sterimol/B1: 2.58555  Sterimol/B2: 6.00196  Sterimol/B3: 6.68262
  Sterimol/B4: 6.74204  Sterimol/L: 16.1534 
 
 Surface and Volume Properties
  Accessible surface: 708.618  Positive charged surface: 457.013  Negative charged surface: 251.605  Volume: 438.875
  Hydrophobic surface: 588.405  Hydrophilic surface: 120.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02031660
IFLAB-ZINC04263175