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COMGENEX-ZINC06690499

 MMsINC code: MMs01185911
Type: Neutral
Formula: C18H26N4O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)C(CC)C)CCNC(=O)NC(C)C
InChI:   InChI=1/C18H26N4O3/c1-5-12(4)22-15-7-6-13(17(23)24)10-14(15)21-16(22)8-9-19-18(25)20-11(2)3/h6-7,10-12H,5,8-9H2,1-4H3,(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)=13.7267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.431 g/mol  logS: -3.05924  SlogP: 3.05107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0560402  Sterimol/B1: 2.13452  Sterimol/B2: 2.52366  Sterimol/B3: 4.98604
  Sterimol/B4: 9.39277  Sterimol/L: 19.1533 
 
 Surface and Volume Properties
  Accessible surface: 641.568  Positive charged surface: 430.326  Negative charged surface: 211.242  Volume: 341.375
  Hydrophobic surface: 377.646  Hydrophilic surface: 263.922
 
 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


MMs01185912
COMGENEX-ZINC06690499