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AURORAFEINCHEMIE-ZINC05345775

 MMsINC code: MMs00474124
Type: Neutral
Formula: C19H23N3O3
SMILES:   O=C1Nc2c(cccc2C)C12NC(C1C2C(=O)N(CCCC)C1=O)C
InChI:   InChI=1/C19H23N3O3/c1-4-5-9-22-16(23)13-11(3)21-19(14(13)17(22)24)12-8-6-7-10(2)15(12)20-18(19)25/h6-8,11,13-14,21H,4-5,9H2,1-3H3,(H,20,25)/t11-,13-,14+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.411 g/mol  logS: -3.27272  SlogP: 1.84692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123785  Sterimol/B1: 2.9286  Sterimol/B2: 3.15384  Sterimol/B3: 4.58888
  Sterimol/B4: 8.3264  Sterimol/L: 14.857 
 
 Surface and Volume Properties
  Accessible surface: 572.048  Positive charged surface: 385.908  Negative charged surface: 186.14  Volume: 326.25
  Hydrophobic surface: 416.106  Hydrophilic surface: 155.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.