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ASINEX-ZINC04907873

 MMsINC code: MMs00402335
Type: Neutral
Formula: C15H20N4O2
SMILES:   Oc1c2cc(ccc2ncc1NC(=O)NCCN(C)C)C
InChI:   InChI=1/C15H20N4O2/c1-10-4-5-12-11(8-10)14(20)13(9-17-12)18-15(21)16-6-7-19(2)3/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)=65.4019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.351 g/mol  logS: -2.02659  SlogP: 1.93192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141775  Sterimol/B1: 2.53871  Sterimol/B2: 2.76358  Sterimol/B3: 2.97364
  Sterimol/B4: 5.54548  Sterimol/L: 19.0006 
 
 Surface and Volume Properties
  Accessible surface: 559.337  Positive charged surface: 430.036  Negative charged surface: 123.626  Volume: 284.125
  Hydrophobic surface: 431.772  Hydrophilic surface: 127.565
 
 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


MMs00402336
ASINEX-ZINC04907873