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ENAMINE-ZINC06881712

 MMsINC code: MMs01710127
Type: Tautomer
Formula: C24H28N4O3
SMILES:   O(C)c1cc(OC)ccc1-c1nn(cc1C(=O)N1CCN(CC1)CC)-c1ccccc1
InChI:   InChI=1/C24H28N4O3/c1-4-26-12-14-27(15-13-26)24(29)21-17-28(18-8-6-5-7-9-18)25-23(21)20-11-10-19(30-2)16-22(20)31-3/h5-11,16-17H,4,12-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -4.44881  SlogP: 3.3342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523749  Sterimol/B1: 2.22055  Sterimol/B2: 5.08318  Sterimol/B3: 5.22623
  Sterimol/B4: 10.4984  Sterimol/L: 16.4957 
 
 Surface and Volume Properties
  Accessible surface: 717.207  Positive charged surface: 518.295  Negative charged surface: 198.912  Volume: 412.25
  Hydrophobic surface: 637.275  Hydrophilic surface: 79.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs01710126
ENAMINE-ZINC06881712