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NCID-ZINC01669881

 MMsINC code: MMs02305979
Type: Neutral
Formula: C20H25N3O3
SMILES:   O(C(=O)c1ccc(NC(=O)c2cc(N)ccc2)cc1)CCN(CC)CC
InChI:   InChI=1/C20H25N3O3/c1-3-23(4-2)12-13-26-20(25)15-8-10-18(11-9-15)22-19(24)16-6-5-7-17(21)14-16/h5-11,14H,3-4,12-13,21H2,1-2H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -4.00979  SlogP: 3.0197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384011  Sterimol/B1: 2.45967  Sterimol/B2: 4.14871  Sterimol/B3: 4.65108
  Sterimol/B4: 5.62748  Sterimol/L: 20.4451 
 
 Surface and Volume Properties
  Accessible surface: 667.408  Positive charged surface: 435.997  Negative charged surface: 231.411  Volume: 355.75
  Hydrophobic surface: 489.932  Hydrophilic surface: 177.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02305980
NCID-ZINC01669881