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ASINEX-ZINC04910182

 MMsINC code: MMs00403383
Type: Neutral
Formula: C20H22N4O3
SMILES:   O(CC)c1nc2c(NC=C(NC(=O)NCCCc3ccccc3)C2=O)cc1
InChI:   InChI=1/C20H22N4O3/c1-2-27-17-11-10-15-18(24-17)19(25)16(13-22-15)23-20(26)21-12-6-9-14-7-4-3-5-8-14/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3,(H,22,25)(H2,21,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.421 g/mol  logS: -3.60177  SlogP: 2.86187  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.01991  Sterimol/B1: 2.46525  Sterimol/B2: 3.2554  Sterimol/B3: 3.31465
  Sterimol/B4: 8.84202  Sterimol/L: 21.2222 
 
 Surface and Volume Properties
  Accessible surface: 683.722  Positive charged surface: 448.242  Negative charged surface: 235.48  Volume: 353.5
  Hydrophobic surface: 512.125  Hydrophilic surface: 171.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.