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IBS-ZINC02274373

 MMsINC code: MMs01821243
Type: Neutral
Formula: C27H30N2O
SMILES:   O=C(N1c2c(cccc2)C(Nc2ccccc2)C(C)C1CC)c1ccc(cc1)CC
InChI:   InChI=1/C27H30N2O/c1-4-20-15-17-21(18-16-20)27(30)29-24(5-2)19(3)26(23-13-9-10-14-25(23)29)28-22-11-7-6-8-12-22/h6-19,24,26,28H,4-5H2,1-3H3/t19-,24-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=251.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.55 g/mol  logS: -6.88374  SlogP: 6.57277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842873  Sterimol/B1: 2.74118  Sterimol/B2: 3.75482  Sterimol/B3: 4.91752
  Sterimol/B4: 7.60171  Sterimol/L: 17.6786 
 
 Surface and Volume Properties
  Accessible surface: 662.48  Positive charged surface: 410.919  Negative charged surface: 251.561  Volume: 409.5
  Hydrophobic surface: 575.924  Hydrophilic surface: 86.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.