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AURORAFEINCHEMIE-ZINC05252393

 MMsINC code: MMs00473212
Type: Neutral
Formula: C23H29N3O3
SMILES:   O(C(=O)C(NC(=O)NC1CCN(CC1)Cc1ccccc1)Cc1ccccc1)C
InChI:   InChI=1/C23H29N3O3/c1-29-22(27)21(16-18-8-4-2-5-9-18)25-23(28)24-20-12-14-26(15-13-20)17-19-10-6-3-7-11-19/h2-11,20-21H,12-17H2,1H3,(H2,24,25,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -4.06004  SlogP: 3.00087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0494897  Sterimol/B1: 2.11674  Sterimol/B2: 3.4539  Sterimol/B3: 3.82492
  Sterimol/B4: 10.7321  Sterimol/L: 18.2547 
 
 Surface and Volume Properties
  Accessible surface: 728.657  Positive charged surface: 501.585  Negative charged surface: 227.072  Volume: 400.25
  Hydrophobic surface: 647.147  Hydrophilic surface: 81.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00473213
AURORAFEINCHEMIE-ZINC05252393