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ASINEX-ZINC04907717

 MMsINC code: MMs00402273
Type: Neutral
Formula: C15H20N4O3
SMILES:   O(C)c1cc2c(ncc(NC(=O)NCCN(C)C)c2O)cc1
InChI:   InChI=1/C15H20N4O3/c1-19(2)7-6-16-15(21)18-13-9-17-12-5-4-10(22-3)8-11(12)14(13)20/h4-5,8-9H,6-7H2,1-3H3,(H,17,20)(H2,16,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.35 g/mol  logS: -1.60305  SlogP: 1.6321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268371  Sterimol/B1: 2.01454  Sterimol/B2: 3.6807  Sterimol/B3: 4.46462
  Sterimol/B4: 4.5527  Sterimol/L: 20.0716 
 
 Surface and Volume Properties
  Accessible surface: 580.083  Positive charged surface: 469.14  Negative charged surface: 104.703  Volume: 291.25
  Hydrophobic surface: 443.641  Hydrophilic surface: 136.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00402274
ASINEX-ZINC04907717