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ASINEX-ZINC04898749

 MMsINC code: MMs00398822
Type: Neutral
Formula: C20H26N6O
SMILES:   O=C(N(CC=1c2n(nnn2)-c2cc(ccc2C=1)C)CCN(C)C)C1CCC1
InChI:   InChI=1/C20H26N6O/c1-14-7-8-16-12-17(19-21-22-23-26(19)18(16)11-14)13-25(10-9-24(2)3)20(27)15-5-4-6-15/h7-8,11-12,15H,4-6,9-10,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.469 g/mol  logS: -2.75899  SlogP: 2.01502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611977  Sterimol/B1: 2.87422  Sterimol/B2: 4.70753  Sterimol/B3: 5.2714
  Sterimol/B4: 6.58452  Sterimol/L: 16.7406 
 
 Surface and Volume Properties
  Accessible surface: 627.945  Positive charged surface: 311.312  Negative charged surface: 139.644  Volume: 361.375
  Hydrophobic surface: 574.215  Hydrophilic surface: 53.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules


MMs00398823
ASINEX-ZINC04898749