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ENAMINE-ZINC03290997

 MMsINC code: MMs01353291
Type: Neutral
Formula: C22H25N3O4
SMILES:   o1c2cc(NC(=O)C(N3CCN(CC3)C(=O)C)C)c(OC)cc2c2c1cccc2
InChI:   InChI=1/C22H25N3O4/c1-14(24-8-10-25(11-9-24)15(2)26)22(27)23-18-13-20-17(12-21(18)28-3)16-6-4-5-7-19(16)29-20/h4-7,12-14H,8-11H2,1-3H3,(H,23,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -5.37724  SlogP: 3.0857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312026  Sterimol/B1: 1.969  Sterimol/B2: 5.09916  Sterimol/B3: 5.50902
  Sterimol/B4: 7.17526  Sterimol/L: 20.3474 
 
 Surface and Volume Properties
  Accessible surface: 671.657  Positive charged surface: 462.642  Negative charged surface: 197.799  Volume: 377.125
  Hydrophobic surface: 564.696  Hydrophilic surface: 106.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01353292
ENAMINE-ZINC03290997