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PUBCHEM-ZINC05689356

 MMsINC code: MMs03349537
Type: Neutral
Formula: C21H27N3O3
SMILES:   O(CC)c1ccccc1C(=O)NC(C(C)C)C(=O)NCCc1ncccc1
InChI:   InChI=1/C21H27N3O3/c1-4-27-18-11-6-5-10-17(18)20(25)24-19(15(2)3)21(26)23-14-12-16-9-7-8-13-22-16/h5-11,13,15,19H,4,12,14H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -3.53607  SlogP: 2.59357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846554  Sterimol/B1: 1.98741  Sterimol/B2: 2.78192  Sterimol/B3: 6.72979
  Sterimol/B4: 8.38865  Sterimol/L: 19.9366 
 
 Surface and Volume Properties
  Accessible surface: 689.805  Positive charged surface: 470.047  Negative charged surface: 219.758  Volume: 373.375
  Hydrophobic surface: 567.934  Hydrophilic surface: 121.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.