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BACHEM-ZINC02561084

 MMsINC code: MMs00484162
Type: Neutral
Formula: C22H23N3O2
SMILES:   O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C(N)Cc1ccccc1)C
InChI:   InChI=1/C22H23N3O2/c1-15(24-22(27)20(23)13-16-7-3-2-4-8-16)21(26)25-19-12-11-17-9-5-6-10-18(17)14-19/h2-12,14-15,20H,13,23H2,1H3,(H,24,27)(H,25,26)/t15-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -5.48536  SlogP: 2.85297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412526  Sterimol/B1: 2.11443  Sterimol/B2: 2.33461  Sterimol/B3: 5.00314
  Sterimol/B4: 8.45486  Sterimol/L: 19.1549 
 
 Surface and Volume Properties
  Accessible surface: 657.261  Positive charged surface: 377.604  Negative charged surface: 269.866  Volume: 360.125
  Hydrophobic surface: 527.815  Hydrophilic surface: 129.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00484163
BACHEM-ZINC02561084