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ASINEX-ZINC04907269

 MMsINC code: MMs00402122
Type: Neutral
Formula: C21H30N6O
SMILES:   O=C(NC1CCCCC1C)Cn1nc(nn1)-c1ccc(cc1)CN1CCCC1
InChI:   InChI=1/C21H30N6O/c1-16-6-2-3-7-19(16)22-20(28)15-27-24-21(23-25-27)18-10-8-17(9-11-18)14-26-12-4-5-13-26/h8-11,16,19H,2-7,12-15H2,1H3,(H,22,28)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.512 g/mol  logS: -4.18444  SlogP: 3.1636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505874  Sterimol/B1: 2.19949  Sterimol/B2: 2.41783  Sterimol/B3: 5.49731
  Sterimol/B4: 7.01988  Sterimol/L: 21.1723 
 
 Surface and Volume Properties
  Accessible surface: 697.208  Positive charged surface: 497.266  Negative charged surface: 199.942  Volume: 385.375
  Hydrophobic surface: 580.159  Hydrophilic surface: 117.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00402123
ASINEX-ZINC04907269