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IBS-ZINC02229160

 MMsINC code: MMs01809655
Type: Neutral
Formula: C18H27N5O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)C)CN1CCCCC1CC)C
InChI:   InChI=1/C18H27N5O3/c1-5-13-8-6-7-9-22(13)11-14-19-16-15(23(14)10-12(2)24)17(25)21(4)18(26)20(16)3/h13H,5-11H2,1-4H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.10464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.446 g/mol  logS: -2.01344  SlogP: 2.4112  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0965165  Sterimol/B1: 3.07321  Sterimol/B2: 4.28973  Sterimol/B3: 5.3247
  Sterimol/B4: 6.6163  Sterimol/L: 15.1357 
 
 Surface and Volume Properties
  Accessible surface: 612.189  Positive charged surface: 474.198  Negative charged surface: 137.99  Volume: 350.875
  Hydrophobic surface: 483.501  Hydrophilic surface: 128.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs01809656
IBS-ZINC02229160