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COMGENEX-ZINC04734846

 MMsINC code: MMs01156383
Type: Neutral
Formula: C23H30N4O4
SMILES:   O(C(=O)CNC(=O)N(CC=C)CC(=O)N(Cc1ccccc1)Cc1n(ccc1)C)CC
InChI:   InChI=1/C23H30N4O4/c1-4-13-26(23(30)24-15-22(29)31-5-2)18-21(28)27(16-19-10-7-6-8-11-19)17-20-12-9-14-25(20)3/h4,6-12,14H,1,5,13,15-18H2,2-3H3,(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.517 g/mol  logS: -2.82248  SlogP: 3.2066  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110677  Sterimol/B1: 2.54872  Sterimol/B2: 6.70906  Sterimol/B3: 6.91863
  Sterimol/B4: 7.5925  Sterimol/L: 19.4001 
 
 Surface and Volume Properties
  Accessible surface: 750.626  Positive charged surface: 487.906  Negative charged surface: 262.72  Volume: 427.25
  Hydrophobic surface: 553.316  Hydrophilic surface: 197.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.