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AURORAFEINCHEMIE-ZINC05345615

 MMsINC code: MMs00474067
Type: Neutral
Formula: C21H27N3O3
SMILES:   O=C1Nc2c(cccc2C)C12NC(C1C2C(=O)N(C(CC)C)C1=O)C(C)C
InChI:   InChI=1/C21H27N3O3/c1-6-12(5)24-18(25)14-15(19(24)26)21(23-16(14)10(2)3)13-9-7-8-11(4)17(13)22-20(21)27/h7-10,12,14-16,23H,6H2,1-5H3,(H,22,27)/t12-,14-,15-,16+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -3.48825  SlogP: 2.48142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274639  Sterimol/B1: 2.35242  Sterimol/B2: 3.82973  Sterimol/B3: 5.68136
  Sterimol/B4: 9.92849  Sterimol/L: 13.8456 
 
 Surface and Volume Properties
  Accessible surface: 569.445  Positive charged surface: 368.794  Negative charged surface: 200.651  Volume: 359
  Hydrophobic surface: 390.072  Hydrophilic surface: 179.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.