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COMGENEX-ZINC06690602

 MMsINC code: MMs01186048
Type: Neutral
Formula: C18H26N4O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC)C(NC(=O)NCCC)C(C)C
InChI:   InChI=1/C18H26N4O3/c1-5-9-19-18(25)21-15(11(3)4)16-20-13-10-12(17(23)24)7-8-14(13)22(16)6-2/h7-8,10-11,15H,5-6,9H2,1-4H3,(H,23,24)(H2,19,21,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.431 g/mol  logS: -3.0741  SlogP: 3.5226  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111223  Sterimol/B1: 3.19196  Sterimol/B2: 3.77303  Sterimol/B3: 5.98141
  Sterimol/B4: 7.27742  Sterimol/L: 18.341 
 
 Surface and Volume Properties
  Accessible surface: 626.959  Positive charged surface: 425.633  Negative charged surface: 201.326  Volume: 340.875
  Hydrophobic surface: 392.359  Hydrophilic surface: 234.6
 
 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


MMs01186049
COMGENEX-ZINC06690602