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ENAMINE-ZINC05062523

 MMsINC code: MMs01581167
Type: Tautomer
Formula: C22H26N4O3
SMILES:   O(CC)c1ccc(N2CC(CC2=O)C(=O)N2CCN(CC2)c2ncccc2)cc1
InChI:   InChI=1/C22H26N4O3/c1-2-29-19-8-6-18(7-9-19)26-16-17(15-21(26)27)22(28)25-13-11-24(12-14-25)20-5-3-4-10-23-20/h3-10,17H,2,11-16H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -2.6361  SlogP: 2.182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343324  Sterimol/B1: 2.77105  Sterimol/B2: 3.85706  Sterimol/B3: 4.3133
  Sterimol/B4: 4.85517  Sterimol/L: 23.1016 
 
 Surface and Volume Properties
  Accessible surface: 686.362  Positive charged surface: 485.475  Negative charged surface: 200.887  Volume: 381.875
  Hydrophobic surface: 572.26  Hydrophilic surface: 114.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01581166
ENAMINE-ZINC05062523