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BACHEM-ZINC02392335

 MMsINC code: MMs00483167
Type: Neutral
Formula: C21H21N3O2
SMILES:   O=C(NCC(=O)Nc1cc2c(cc1)cccc2)C(N)Cc1ccccc1
InChI:   InChI=1/C21H21N3O2/c22-19(12-15-6-2-1-3-7-15)21(26)23-14-20(25)24-18-11-10-16-8-4-5-9-17(16)13-18/h1-11,13,19H,12,14,22H2,(H,23,26)(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -5.15815  SlogP: 2.46447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279589  Sterimol/B1: 2.73298  Sterimol/B2: 2.95124  Sterimol/B3: 3.91987
  Sterimol/B4: 7.12451  Sterimol/L: 19.6054 
 
 Surface and Volume Properties
  Accessible surface: 637.334  Positive charged surface: 370.674  Negative charged surface: 256.467  Volume: 341.5
  Hydrophobic surface: 504.779  Hydrophilic surface: 132.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00483168
BACHEM-ZINC02392335