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ENAMINE-ZINC03408724

 MMsINC code: MMs01424356
Type: Neutral
Formula: C22H26N4O3
SMILES:   O(C)c1cc2c(N=C(NC2=O)CN2CCN(CC2)Cc2ccccc2)cc1OC
InChI:   InChI=1/C22H26N4O3/c1-28-19-12-17-18(13-20(19)29-2)23-21(24-22(17)27)15-26-10-8-25(9-11-26)14-16-6-4-3-5-7-16/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -4.00473  SlogP: 2.5614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734256  Sterimol/B1: 3.2984  Sterimol/B2: 4.52431  Sterimol/B3: 4.77781
  Sterimol/B4: 6.69165  Sterimol/L: 18.3577 
 
 Surface and Volume Properties
  Accessible surface: 688.989  Positive charged surface: 528.026  Negative charged surface: 160.963  Volume: 382.5
  Hydrophobic surface: 580.495  Hydrophilic surface: 108.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01424357
ENAMINE-ZINC03408724


MMs01424358
ENAMINE-ZINC03408724