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ASINEX-ZINC04907557

 MMsINC code: MMs00402222
Type: Neutral
Formula: C22H32N6O
SMILES:   O=C(NC1CCCCC1)Cn1nc(nn1)-c1ccc(cc1)CN1CC(CCC1)C
InChI:   InChI=1/C22H32N6O/c1-17-6-5-13-27(14-17)15-18-9-11-19(12-10-18)22-24-26-28(25-22)16-21(29)23-20-7-3-2-4-8-20/h9-12,17,20H,2-8,13-16H2,1H3,(H,23,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.539 g/mol  logS: -4.38621  SlogP: 3.5537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355863  Sterimol/B1: 3.77737  Sterimol/B2: 4.2842  Sterimol/B3: 4.66047
  Sterimol/B4: 5.3794  Sterimol/L: 23.3921 
 
 Surface and Volume Properties
  Accessible surface: 731.495  Positive charged surface: 533.072  Negative charged surface: 198.423  Volume: 401.625
  Hydrophobic surface: 600.517  Hydrophilic surface: 130.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs00402223
ASINEX-ZINC04907557