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PUBCHEM-ZINC06546986

 MMsINC code: MMs03790232
Type: Neutral
Formula: C27H29N3O
SMILES:   O(CCC(C)C)c1ccc2c(cccc2)c1C1n2nc(cc2-c2cc(ccc2N1)C)C
InChI:   InChI=1/C27H29N3O/c1-17(2)13-14-31-25-12-10-20-7-5-6-8-21(20)26(25)27-28-23-11-9-18(3)15-22(23)24-16-19(4)29-30(24)27/h5-12,15-17,27-28H,13-14H2,1-4H3/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.549 g/mol  logS: -7.97903  SlogP: 6.81294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160846  Sterimol/B1: 2.15624  Sterimol/B2: 2.51028  Sterimol/B3: 6.42872
  Sterimol/B4: 10.9488  Sterimol/L: 15.1047 
 
 Surface and Volume Properties
  Accessible surface: 663.151  Positive charged surface: 415.991  Negative charged surface: 237.355  Volume: 419.75
  Hydrophobic surface: 592.551  Hydrophilic surface: 70.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.