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COMGENEX-ZINC06696912

 MMsINC code: MMs01188813
Type: Neutral
Formula: C17H24N4O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)C(C)C)C(NC(=O)NCCC)C
InChI:   InChI=1/C17H24N4O3/c1-5-8-18-17(24)19-11(4)15-20-13-9-12(16(22)23)6-7-14(13)21(15)10(2)3/h6-7,9-11H,5,8H2,1-4H3,(H,22,23)(H2,18,19,24)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.99597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.404 g/mol  logS: -2.99777  SlogP: 3.2766  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.082467  Sterimol/B1: 3.01322  Sterimol/B2: 5.06386  Sterimol/B3: 5.4349
  Sterimol/B4: 6.59683  Sterimol/L: 18.2606 
 
 Surface and Volume Properties
  Accessible surface: 612.553  Positive charged surface: 405.972  Negative charged surface: 206.581  Volume: 325.625
  Hydrophobic surface: 359.084  Hydrophilic surface: 253.469
 
 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


MMs01188814
COMGENEX-ZINC06696912