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ASINEX-ZINC04504571

 MMsINC code: MMs00345118
Type: Neutral
Formula: C18H26N6O
SMILES:   O=C(NCCN1CCN(CC1)C)c1nnn(c1)C(C)c1ccccc1
InChI:   InChI=1/C18H26N6O/c1-15(16-6-4-3-5-7-16)24-14-17(20-21-24)18(25)19-8-9-23-12-10-22(2)11-13-23/h3-7,14-15H,8-13H2,1-2H3,(H,19,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.447 g/mol  logS: -1.57397  SlogP: 0.9601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413062  Sterimol/B1: 2.34078  Sterimol/B2: 3.92871  Sterimol/B3: 4.17894
  Sterimol/B4: 6.90024  Sterimol/L: 20.6205 
 
 Surface and Volume Properties
  Accessible surface: 652.095  Positive charged surface: 468.13  Negative charged surface: 183.965  Volume: 344.75
  Hydrophobic surface: 524.103  Hydrophilic surface: 127.992
 
 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


MMs00345119
ASINEX-ZINC04504571