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COMGENEX-ZINC05073978

 MMsINC code: MMs01172911
Type: Neutral
Formula: C21H28N4O2
SMILES:   O=C(N(CCC(=O)NC(CCc1ccccc1)C)CCC)c1nccnc1
InChI:   InChI=1/C21H28N4O2/c1-3-14-25(21(27)19-16-22-12-13-23-19)15-11-20(26)24-17(2)9-10-18-7-5-4-6-8-18/h4-8,12-13,16-17H,3,9-11,14-15H2,1-2H3,(H,24,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -2.00348  SlogP: 2.85637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683573  Sterimol/B1: 3.80729  Sterimol/B2: 3.91214  Sterimol/B3: 4.22485
  Sterimol/B4: 8.08083  Sterimol/L: 19.0437 
 
 Surface and Volume Properties
  Accessible surface: 679.022  Positive charged surface: 477.279  Negative charged surface: 201.743  Volume: 377.25
  Hydrophobic surface: 555.653  Hydrophilic surface: 123.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.