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AURORAFEINCHEMIE-ZINC02415558

 MMsINC code: MMs00453264
Type: Neutral
Formula: C20H23N3O3
SMILES:   OC(=O)C(NC(=O)N1CCN(CC1)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C20H23N3O3/c24-19(25)18(15-16-7-3-1-4-8-16)21-20(26)23-13-11-22(12-14-23)17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,21,26)(H,24,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.422 g/mol  logS: -3.19414  SlogP: 2.21407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857245  Sterimol/B1: 2.42889  Sterimol/B2: 3.6116  Sterimol/B3: 4.19449
  Sterimol/B4: 8.73693  Sterimol/L: 17.6848 
 
 Surface and Volume Properties
  Accessible surface: 620.618  Positive charged surface: 386.344  Negative charged surface: 234.274  Volume: 343.625
  Hydrophobic surface: 495  Hydrophilic surface: 125.618
 
 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


MMs00453265
AURORAFEINCHEMIE-ZINC02415558