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ASINEX-ZINC01330593

 MMsINC code: MMs00237331
Type: Tautomer
Formula: C22H27N5
SMILES:   n1nnn(Cc2ccccc2)c1C(N1CCC(CC1)C)c1ccc(cc1)C
InChI:   InChI=1/C22H27N5/c1-17-8-10-20(11-9-17)21(26-14-12-18(2)13-15-26)22-23-24-25-27(22)16-19-6-4-3-5-7-19/h3-11,18,21H,12-16H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.493 g/mol  logS: -4.21183  SlogP: 4.21302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147546  Sterimol/B1: 3.28733  Sterimol/B2: 3.82816  Sterimol/B3: 5.61199
  Sterimol/B4: 8.91565  Sterimol/L: 15.6852 
 
 Surface and Volume Properties
  Accessible surface: 624.599  Positive charged surface: 377.695  Negative charged surface: 213.811  Volume: 374
  Hydrophobic surface: 562.206  Hydrophilic surface: 62.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00237330
ASINEX-ZINC01330593