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ASINEX-ZINC04109133

 MMsINC code: MMs00304081
Type: Neutral
Formula: C18H26N4O2
SMILES:   O=C1N(N=C(c2c1cccc2)CC(=O)NCCN(CC)CC)CC
InChI:   InChI=1/C18H26N4O2/c1-4-21(5-2)12-11-19-17(23)13-16-14-9-7-8-10-15(14)18(24)22(6-3)20-16/h7-10H,4-6,11-13H2,1-3H3,(H,19,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.432 g/mol  logS: -3.01947  SlogP: 1.7145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034385  Sterimol/B1: 2.53686  Sterimol/B2: 3.06956  Sterimol/B3: 4.05601
  Sterimol/B4: 9.36768  Sterimol/L: 17.3914 
 
 Surface and Volume Properties
  Accessible surface: 632.834  Positive charged surface: 458.826  Negative charged surface: 174.008  Volume: 337.5
  Hydrophobic surface: 485.499  Hydrophilic surface: 147.335
 
 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


MMs00304082
ASINEX-ZINC04109133