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ASINEX-ZINC04316544

 MMsINC code: MMs00325286
Type: Neutral
Formula: C22H28N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCCc1ccccc1)N1CCN(CC1)CC=C)C
InChI:   InChI=1/C22H28N6O2/c1-3-11-26-13-15-27(16-14-26)21-23-19-18(20(29)24-22(30)25(19)2)28(21)12-7-10-17-8-5-4-6-9-17/h3-6,8-9H,1,7,10-16H2,2H3,(H,24,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.506 g/mol  logS: -3.89757  SlogP: 2.38987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120104  Sterimol/B1: 2.54816  Sterimol/B2: 2.61102  Sterimol/B3: 5.24535
  Sterimol/B4: 12.3273  Sterimol/L: 16.9342 
 
 Surface and Volume Properties
  Accessible surface: 706.566  Positive charged surface: 499.164  Negative charged surface: 207.401  Volume: 401.75
  Hydrophobic surface: 509.12  Hydrophilic surface: 197.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00325287
ASINEX-ZINC04316544