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IBS-ZINC05352108

 MMsINC code: MMs01943935
Type: Neutral
Formula: C19H25N3O4
SMILES:   O(C)c1cc2c([nH]c(C(=O)NC3CCN(CC3)C(OCC)=O)c2C)cc1
InChI:   InChI=1/C19H25N3O4/c1-4-26-19(24)22-9-7-13(8-10-22)20-18(23)17-12(2)15-11-14(25-3)5-6-16(15)21-17/h5-6,11,13,21H,4,7-10H2,1-3H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.426 g/mol  logS: -3.20767  SlogP: 2.83562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563766  Sterimol/B1: 2.21649  Sterimol/B2: 3.6687  Sterimol/B3: 5.42626
  Sterimol/B4: 6.61964  Sterimol/L: 21.6497 
 
 Surface and Volume Properties
  Accessible surface: 648.761  Positive charged surface: 476.041  Negative charged surface: 167.561  Volume: 348
  Hydrophobic surface: 527.644  Hydrophilic surface: 121.117
 
 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: no related molecules available.