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ASINEX-ZINC04540912

 MMsINC code: MMs00350844
Type: Neutral
Formula: C22H30N6O3
SMILES:   O1CCN(CC1)CCCNc1nc2N(C)C(=O)NC(=O)c2n1CCCc1ccccc1
InChI:   InChI=1/C22H30N6O3/c1-26-19-18(20(29)25-22(26)30)28(12-5-9-17-7-3-2-4-8-17)21(24-19)23-10-6-11-27-13-15-31-16-14-27/h2-4,7-8H,5-6,9-16H2,1H3,(H,23,24)(H,25,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.521 g/mol  logS: -3.6148  SlogP: 2.21607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596951  Sterimol/B1: 2.46187  Sterimol/B2: 2.55252  Sterimol/B3: 5.05515
  Sterimol/B4: 13.0543  Sterimol/L: 17.611 
 
 Surface and Volume Properties
  Accessible surface: 753.644  Positive charged surface: 574.711  Negative charged surface: 178.933  Volume: 411.5
  Hydrophobic surface: 591.839  Hydrophilic surface: 161.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs00350845
ASINEX-ZINC04540912