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CHEMDIV-ZINC05151993

 MMsINC code: MMs00993139
Type: Neutral
Formula: C27H30N4O
SMILES:   O=C(Nc1cc(cc(c1)C)C)CCc1c(c2c(nc1C)n(nc2C)-c1ccc(cc1)C)C
InChI:   InChI=1/C27H30N4O/c1-16-7-9-23(10-8-16)31-27-26(21(6)30-31)19(4)24(20(5)28-27)11-12-25(32)29-22-14-17(2)13-18(3)15-22/h7-10,13-15H,11-12H2,1-6H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.564 g/mol  logS: -7.80023  SlogP: 5.84229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468527  Sterimol/B1: 2.52283  Sterimol/B2: 3.47646  Sterimol/B3: 5.0467
  Sterimol/B4: 8.86222  Sterimol/L: 22.315 
 
 Surface and Volume Properties
  Accessible surface: 773.009  Positive charged surface: 473.546  Negative charged surface: 294.069  Volume: 438.5
  Hydrophobic surface: 717.158  Hydrophilic surface: 55.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.