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IBS-ZINC05323032

 MMsINC code: MMs01938911
Type: Neutral
Formula: C22H22N4O3
SMILES:   O=C1N2C(=Nc3n(Cc4ccccc4)c(cc13)C(=O)NCCCO)C(=CC=C2)C
InChI:   InChI=1/C22H22N4O3/c1-15-7-5-11-25-19(15)24-20-17(22(25)29)13-18(21(28)23-10-6-12-27)26(20)14-16-8-3-2-4-9-16/h2-5,7-9,11,13,27H,6,10,12,14H2,1H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -3.74431  SlogP: 2.8744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699121  Sterimol/B1: 2.40001  Sterimol/B2: 3.58495  Sterimol/B3: 5.577
  Sterimol/B4: 6.88515  Sterimol/L: 18.3903 
 
 Surface and Volume Properties
  Accessible surface: 628.904  Positive charged surface: 366.049  Negative charged surface: 262.855  Volume: 367.125
  Hydrophobic surface: 474.386  Hydrophilic surface: 154.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.