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ASINEX-ZINC05979389

 MMsINC code: MMs00441523
Type: Neutral
Formula: C19H27N5O
SMILES:   O=C(NCC1N(CCC1)CC)c1nnn(c1)C(C)c1ccc(cc1)C
InChI:   InChI=1/C19H27N5O/c1-4-23-11-5-6-17(23)12-20-19(25)18-13-24(22-21-18)15(3)16-9-7-14(2)8-10-16/h7-10,13,15,17H,4-6,11-12H2,1-3H3,(H,20,25)/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.459 g/mol  logS: -2.88075  SlogP: 2.50542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502092  Sterimol/B1: 2.48917  Sterimol/B2: 4.42909  Sterimol/B3: 5.27769
  Sterimol/B4: 5.73359  Sterimol/L: 18.9781 
 
 Surface and Volume Properties
  Accessible surface: 656.584  Positive charged surface: 434.237  Negative charged surface: 222.347  Volume: 353.125
  Hydrophobic surface: 515.491  Hydrophilic surface: 141.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00441524
ASINEX-ZINC05979389