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COMGENEX-ZINC04953333

 MMsINC code: MMs01171681
Type: Neutral
Formula: C21H28N4O2
SMILES:   O=C(N(CCc1ccccc1)CCC(=O)NC(C(C)C)C)c1nccnc1
InChI:   InChI=1/C21H28N4O2/c1-16(2)17(3)24-20(26)10-14-25(13-9-18-7-5-4-6-8-18)21(27)19-15-22-11-12-23-19/h4-8,11-12,15-17H,9-10,13-14H2,1-3H3,(H,24,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -2.00348  SlogP: 2.71227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036982  Sterimol/B1: 2.25758  Sterimol/B2: 4.07265  Sterimol/B3: 5.69227
  Sterimol/B4: 6.96506  Sterimol/L: 18.2937 
 
 Surface and Volume Properties
  Accessible surface: 667.171  Positive charged surface: 462.711  Negative charged surface: 204.46  Volume: 378.625
  Hydrophobic surface: 531.981  Hydrophilic surface: 135.19
 
 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.