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ASINEX-ZINC04847839

 MMsINC code: MMs00378063
Type: Neutral
Formula: C21H26N6O
SMILES:   O(C)c1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)C)c1ccccc1
InChI:   InChI=1/C21H26N6O/c1-25-12-14-26(15-13-25)20(18-6-4-3-5-7-18)21-22-23-24-27(21)16-17-8-10-19(28-2)11-9-17/h3-11,20H,12-16H2,1-2H3/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.48 g/mol  logS: -2.56565  SlogP: 2.4287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17557  Sterimol/B1: 2.00981  Sterimol/B2: 4.40567  Sterimol/B3: 4.89455
  Sterimol/B4: 10.4468  Sterimol/L: 15.6318 
 
 Surface and Volume Properties
  Accessible surface: 636.046  Positive charged surface: 437.105  Negative charged surface: 166.134  Volume: 376.5
  Hydrophobic surface: 582.412  Hydrophilic surface: 53.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00378064
ASINEX-ZINC04847839