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ASINEX-ZINC04225561

 MMsINC code: MMs00319215
Type: Neutral
Formula: C22H23N5O3
SMILES:   O1CCN(CC1)Cc1nc2N(C)C(=O)NC(=O)c2n1Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C22H23N5O3/c1-25-20-19(21(28)24-22(25)29)27(18(23-20)14-26-9-11-30-12-10-26)13-16-7-4-6-15-5-2-3-8-17(15)16/h2-8H,9-14H2,1H3,(H,24,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.458 g/mol  logS: -4.43485  SlogP: 2.7492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129291  Sterimol/B1: 2.32025  Sterimol/B2: 2.55238  Sterimol/B3: 5.70733
  Sterimol/B4: 10.8314  Sterimol/L: 15.0156 
 
 Surface and Volume Properties
  Accessible surface: 623.239  Positive charged surface: 437.402  Negative charged surface: 175.865  Volume: 374.375
  Hydrophobic surface: 481.611  Hydrophilic surface: 141.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs00319216
ASINEX-ZINC04225561