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COMGENEX-ZINC06690074

 MMsINC code: MMs01185314
Type: Neutral
Formula: C18H26N4O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)C(CC)C)CCNC(=O)NCCC
InChI:   InChI=1/C18H26N4O3/c1-4-9-19-18(25)20-10-8-16-21-14-11-13(17(23)24)6-7-15(14)22(16)12(3)5-2/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,23,24)(H2,19,20,25)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.90917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.431 g/mol  logS: -2.9338  SlogP: 3.05267  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0467027  Sterimol/B1: 2.76161  Sterimol/B2: 4.55526  Sterimol/B3: 5.13965
  Sterimol/B4: 6.98761  Sterimol/L: 20.5421 
 
 Surface and Volume Properties
  Accessible surface: 645.495  Positive charged surface: 439.791  Negative charged surface: 205.704  Volume: 344.375
  Hydrophobic surface: 387.253  Hydrophilic surface: 258.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01185315
COMGENEX-ZINC06690074