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AURORAFEINCHEMIE-ZINC02126368

 MMsINC code: MMs00451024
Type: Neutral
Formula: C21H27N3O3
SMILES:   O(C(=O)C1CCN(CC1)CC(=O)N1CCc2[nH]c3c(c2C1)cccc3)CC
InChI:   InChI=1/C21H27N3O3/c1-2-27-21(26)15-7-10-23(11-8-15)14-20(25)24-12-9-19-17(13-24)16-5-3-4-6-18(16)22-19/h3-6,15,22H,2,7-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -2.99384  SlogP: 2.59407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456827  Sterimol/B1: 2.25539  Sterimol/B2: 2.73984  Sterimol/B3: 4.58205
  Sterimol/B4: 7.55807  Sterimol/L: 20.0755 
 
 Surface and Volume Properties
  Accessible surface: 660.56  Positive charged surface: 487.742  Negative charged surface: 167.667  Volume: 364.125
  Hydrophobic surface: 546.249  Hydrophilic surface: 114.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00451025
AURORAFEINCHEMIE-ZINC02126368