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COMGENEX-ZINC06690016

 MMsINC code: MMs01185247
Type: Neutral
Formula: C19H26N4O4
SMILES:   O1CCCC1Cn1c2c(nc1C(NC(=O)NCCC)C)cc(cc2)C(O)=O
InChI:   InChI=1/C19H26N4O4/c1-3-8-20-19(26)21-12(2)17-22-15-10-13(18(24)25)6-7-16(15)23(17)11-14-5-4-9-27-14/h6-7,10,12,14H,3-5,8-9,11H2,1-2H3,(H,24,25)(H2,20,21,26)/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.441 g/mol  logS: -3.03837  SlogP: 3.0456  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12841  Sterimol/B1: 2.64029  Sterimol/B2: 5.78993  Sterimol/B3: 6.4185
  Sterimol/B4: 7.31639  Sterimol/L: 18.1724 
 
 Surface and Volume Properties
  Accessible surface: 667.941  Positive charged surface: 479.446  Negative charged surface: 188.495  Volume: 359.875
  Hydrophobic surface: 453.924  Hydrophilic surface: 214.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01185248
COMGENEX-ZINC06690016