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COMGENEX-ZINC06712863

 MMsINC code: MMs01192129
Type: Neutral
Formula: C17H24N4O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)C(C)C)CCNC(=O)NC(C)C
InChI:   InChI=1/C17H24N4O3/c1-10(2)19-17(24)18-8-7-15-20-13-9-12(16(22)23)5-6-14(13)21(15)11(3)4/h5-6,9-11H,7-8H2,1-4H3,(H,22,23)(H2,18,19,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.404 g/mol  logS: -2.85747  SlogP: 2.66097  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0553066  Sterimol/B1: 2.17579  Sterimol/B2: 4.90183  Sterimol/B3: 5.06624
  Sterimol/B4: 5.7863  Sterimol/L: 19.2985 
 
 Surface and Volume Properties
  Accessible surface: 622.137  Positive charged surface: 411.693  Negative charged surface: 210.444  Volume: 325.5
  Hydrophobic surface: 354.521  Hydrophilic surface: 267.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01192130
COMGENEX-ZINC06712863