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ASINEX-ZINC04907486

 MMsINC code: MMs00402199
Type: Neutral
Formula: C17H24N4O2
SMILES:   Oc1c2c(ncc1NC(=O)NCCN(CC)CC)c(ccc2)C
InChI:   InChI=1/C17H24N4O2/c1-4-21(5-2)10-9-18-17(23)20-14-11-19-15-12(3)7-6-8-13(15)16(14)22/h6-8,11H,4-5,9-10H2,1-3H3,(H,19,22)(H2,18,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.405 g/mol  logS: -2.36756  SlogP: 2.71212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194735  Sterimol/B1: 2.45005  Sterimol/B2: 2.89356  Sterimol/B3: 4.33764
  Sterimol/B4: 6.39022  Sterimol/L: 18.1817 
 
 Surface and Volume Properties
  Accessible surface: 609.012  Positive charged surface: 442.416  Negative charged surface: 161.189  Volume: 317.625
  Hydrophobic surface: 448.756  Hydrophilic surface: 160.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00402200
ASINEX-ZINC04907486