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AURORAFEINCHEMIE-ZINC05268693

 MMsINC code: MMs00473347
Type: Neutral
Formula: C21H25N3O2
SMILES:   O=C(NC(C(=O)NC(C)c1ccccc1)C)C1NCc2c(C1)cccc2
InChI:   InChI=1/C21H25N3O2/c1-14(16-8-4-3-5-9-16)23-20(25)15(2)24-21(26)19-12-17-10-6-7-11-18(17)13-22-19/h3-11,14-15,19,22H,12-13H2,1-2H3,(H,23,25)(H,24,26)/t14-,15+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -4.07671  SlogP: 2.44487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461191  Sterimol/B1: 2.0884  Sterimol/B2: 4.92777  Sterimol/B3: 4.95155
  Sterimol/B4: 5.87893  Sterimol/L: 19.9414 
 
 Surface and Volume Properties
  Accessible surface: 658.976  Positive charged surface: 402.305  Negative charged surface: 256.671  Volume: 354
  Hydrophobic surface: 522.657  Hydrophilic surface: 136.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.