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PUBCHEM-ZINC05661997

 MMsINC code: MMs03339246
Type: Neutral
Formula: C20H25N3O4
SMILES:   O1CCN(CC1)CCCNC(=O)c1[nH]cc(c1)C(=O)c1cc(OC)ccc1
InChI:   InChI=1/C20H25N3O4/c1-26-17-5-2-4-15(12-17)19(24)16-13-18(22-14-16)20(25)21-6-3-7-23-8-10-27-11-9-23/h2,4-5,12-14,22H,3,6-11H2,1H3,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -2.64148  SlogP: 1.7064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139062  Sterimol/B1: 2.54977  Sterimol/B2: 3.5906  Sterimol/B3: 3.88683
  Sterimol/B4: 5.76197  Sterimol/L: 23.4901 
 
 Surface and Volume Properties
  Accessible surface: 680.795  Positive charged surface: 492.106  Negative charged surface: 188.689  Volume: 357.875
  Hydrophobic surface: 526.468  Hydrophilic surface: 154.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03339247
PUBCHEM-ZINC05661997