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ASINEX-ZINC04986244

 MMsINC code: MMs00423088
Type: Neutral
Formula: C19H27N5O
SMILES:   O=C(NCCN1CCCCCC1)c1nnn(c1)C(C)c1ccccc1
InChI:   InChI=1/C19H27N5O/c1-16(17-9-5-4-6-10-17)24-15-18(21-22-24)19(25)20-11-14-23-12-7-2-3-8-13-23/h4-6,9-10,15-16H,2-3,7-8,11-14H2,1H3,(H,20,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.459 g/mol  logS: -2.48316  SlogP: 2.5887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496458  Sterimol/B1: 2.01951  Sterimol/B2: 2.42007  Sterimol/B3: 5.47514
  Sterimol/B4: 6.29104  Sterimol/L: 19.6578 
 
 Surface and Volume Properties
  Accessible surface: 646.407  Positive charged surface: 433.649  Negative charged surface: 212.758  Volume: 348.375
  Hydrophobic surface: 523.226  Hydrophilic surface: 123.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00423089
ASINEX-ZINC04986244