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ASINEX-ZINC04454220

 MMsINC code: MMs00338251
Type: Neutral
Formula: C19H23N5O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)c1ccccc1)N1CCCCC1)C
InChI:   InChI=1/C19H23N5O3/c1-22-16-15(17(26)21-19(22)27)24(12-14(25)13-8-4-2-5-9-13)18(20-16)23-10-6-3-7-11-23/h2,4-5,8-9,14,25H,3,6-7,10-12H2,1H3,(H,21,26,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.425 g/mol  logS: -3.64298  SlogP: 2.2685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802864  Sterimol/B1: 2.88538  Sterimol/B2: 3.97325  Sterimol/B3: 4.94488
  Sterimol/B4: 7.91194  Sterimol/L: 15.6822 
 
 Surface and Volume Properties
  Accessible surface: 590.107  Positive charged surface: 410.516  Negative charged surface: 179.591  Volume: 345.625
  Hydrophobic surface: 433.57  Hydrophilic surface: 156.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.