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PUBCHEM-ZINC04861773

 MMsINC code: MMs03179606
Type: Neutral
Formula: C19H26N4O3
SMILES:   O1CCOCC1CNC(=O)CN1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H26N4O3/c24-18(20-11-15-13-25-9-10-26-15)12-23-7-5-14(6-8-23)19-21-16-3-1-2-4-17(16)22-19/h1-4,14-15H,5-13H2,(H,20,24)(H,21,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.442 g/mol  logS: -2.60295  SlogP: 1.2739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261423  Sterimol/B1: 2.61903  Sterimol/B2: 3.11811  Sterimol/B3: 3.39917
  Sterimol/B4: 6.08034  Sterimol/L: 22.1521 
 
 Surface and Volume Properties
  Accessible surface: 654.469  Positive charged surface: 500.346  Negative charged surface: 154.124  Volume: 347
  Hydrophobic surface: 553.653  Hydrophilic surface: 100.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03179607
PUBCHEM-ZINC04861773