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IBS-ZINC02445155

 MMsINC code: MMs01866768
Type: Neutral
Formula: C21H22N4O3
SMILES:   o1c2c(cc1C(=O)N1CCN(CC1)CCNC(=O)c1ccncc1)cccc2
InChI:   InChI=1/C21H22N4O3/c26-20(16-5-7-22-8-6-16)23-9-10-24-11-13-25(14-12-24)21(27)19-15-17-3-1-2-4-18(17)28-19/h1-8,15H,9-14H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.432 g/mol  logS: -3.75233  SlogP: 2.0156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330183  Sterimol/B1: 3.16271  Sterimol/B2: 3.21956  Sterimol/B3: 4.14228
  Sterimol/B4: 8.18992  Sterimol/L: 19.9942 
 
 Surface and Volume Properties
  Accessible surface: 673.816  Positive charged surface: 471.364  Negative charged surface: 196.607  Volume: 365.125
  Hydrophobic surface: 574.043  Hydrophilic surface: 99.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs01866769
IBS-ZINC02445155