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AURORAFEINCHEMIE-ZINC01272575

 MMsINC code: MMs00448206
Type: Neutral
Formula: C22H27N3O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)Nc1ccc(cc1)C)C1CCNCC1
InChI:   InChI=1/C22H27N3O2/c1-16-7-9-19(10-8-16)24-22(27)20(15-17-5-3-2-4-6-17)25-21(26)18-11-13-23-14-12-18/h2-10,18,20,23H,11-15H2,1H3,(H,24,27)(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -4.13863  SlogP: 2.66059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513765  Sterimol/B1: 3.70964  Sterimol/B2: 3.83756  Sterimol/B3: 3.89722
  Sterimol/B4: 7.57994  Sterimol/L: 17.655 
 
 Surface and Volume Properties
  Accessible surface: 639.049  Positive charged surface: 431.354  Negative charged surface: 207.695  Volume: 369.875
  Hydrophobic surface: 556.703  Hydrophilic surface: 82.346
 
 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


MMs00448207
AURORAFEINCHEMIE-ZINC01272575