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ENAMINE-ZINC03373784

 MMsINC code: MMs01403227
Type: Tautomer
Formula: C21H25N3O3
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)c1cc(N(C)C)ccc1
InChI:   InChI=1/C21H25N3O3/c1-22(2)18-5-3-4-17(13-18)21(25)24-10-8-23(9-11-24)14-16-6-7-19-20(12-16)27-15-26-19/h3-7,12-13H,8-11,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -3.12216  SlogP: 2.7057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682836  Sterimol/B1: 2.57654  Sterimol/B2: 3.15069  Sterimol/B3: 4.36539
  Sterimol/B4: 7.23213  Sterimol/L: 19.0288 
 
 Surface and Volume Properties
  Accessible surface: 639.924  Positive charged surface: 489.578  Negative charged surface: 150.346  Volume: 358.25
  Hydrophobic surface: 544.112  Hydrophilic surface: 95.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01403226
ENAMINE-ZINC03373784