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CHEMDIV-ZINC06781465

 MMsINC code: MMs01021810
Type: Neutral
Formula: C19H29N5O4
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)NCCN1CCOCC1)c1cccnc1
InChI:   InChI=1/C19H29N5O4/c25-18(21-4-5-23-6-10-27-11-7-23)19(26)22-15-17(16-2-1-3-20-14-16)24-8-12-28-13-9-24/h1-3,14,17H,4-13,15H2,(H,21,25)(H,22,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.472 g/mol  logS: -0.82418  SlogP: -0.885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416561  Sterimol/B1: 2.34317  Sterimol/B2: 2.86038  Sterimol/B3: 5.13814
  Sterimol/B4: 7.26768  Sterimol/L: 20.6326 
 
 Surface and Volume Properties
  Accessible surface: 688.205  Positive charged surface: 565.45  Negative charged surface: 122.755  Volume: 374.875
  Hydrophobic surface: 545.548  Hydrophilic surface: 142.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs01021811
CHEMDIV-ZINC06781465