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ASINEX-ZINC04945238

 MMsINC code: MMs00410187
Type: Neutral
Formula: C19H24N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)Cc1cc(ccc1C)C)N1CCNCC1)C
InChI:   InChI=1/C19H24N6O2/c1-12-4-5-13(2)14(10-12)11-25-15-16(23(3)19(27)22-17(15)26)21-18(25)24-8-6-20-7-9-24/h4-5,10,20H,6-9,11H2,1-3H3,(H,22,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.441 g/mol  logS: -3.95499  SlogP: 1.52384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245494  Sterimol/B1: 2.42678  Sterimol/B2: 4.75805  Sterimol/B3: 5.80273
  Sterimol/B4: 7.48427  Sterimol/L: 13.3614 
 
 Surface and Volume Properties
  Accessible surface: 576.388  Positive charged surface: 431.161  Negative charged surface: 145.227  Volume: 349.75
  Hydrophobic surface: 415.666  Hydrophilic surface: 160.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00410188
ASINEX-ZINC04945238