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COMGENEX-ZINC04421903

 MMsINC code: MMs01138476
Type: Neutral
Formula: C24H36N4O3
SMILES:   O(CCN(Cc1n(ccc1)C)C(=O)CN(C(CC)C)C(=O)Nc1c(cccc1C)C)C
InChI:   InChI=1/C24H36N4O3/c1-7-20(4)28(24(30)25-23-18(2)10-8-11-19(23)3)17-22(29)27(14-15-31-6)16-21-12-9-13-26(21)5/h8-13,20H,7,14-17H2,1-6H3,(H,25,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.577 g/mol  logS: -2.9666  SlogP: 4.57514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178691  Sterimol/B1: 2.43061  Sterimol/B2: 3.7066  Sterimol/B3: 5.69563
  Sterimol/B4: 10.9566  Sterimol/L: 16.5468 
 
 Surface and Volume Properties
  Accessible surface: 722.515  Positive charged surface: 514.763  Negative charged surface: 207.752  Volume: 442.875
  Hydrophobic surface: 641.273  Hydrophilic surface: 81.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.