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AURORAFEINCHEMIE-ZINC02401805

 MMsINC code: MMs00453089
Type: Neutral
Formula: C23H29N3O3
SMILES:   O(C)c1ccc(cc1)CNC(=O)C(NC(=O)C1CCNCC1)Cc1ccccc1
InChI:   InChI=1/C23H29N3O3/c1-29-20-9-7-18(8-10-20)16-25-23(28)21(15-17-5-3-2-4-6-17)26-22(27)19-11-13-24-14-12-19/h2-10,19,21,24H,11-16H2,1H3,(H,25,28)(H,26,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -3.65913  SlogP: 2.30487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596012  Sterimol/B1: 3.02964  Sterimol/B2: 4.92244  Sterimol/B3: 5.1063
  Sterimol/B4: 5.5254  Sterimol/L: 20.0569 
 
 Surface and Volume Properties
  Accessible surface: 686.791  Positive charged surface: 493.633  Negative charged surface: 193.157  Volume: 397.75
  Hydrophobic surface: 584.559  Hydrophilic surface: 102.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00453090
AURORAFEINCHEMIE-ZINC02401805