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COMGENEX-ZINC05074572

 MMsINC code: MMs01173281
Type: Neutral
Formula: C24H27N3O
SMILES:   O=C(NC1CCCCC1)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1C)C
InChI:   InChI=1/C24H27N3O/c1-17-13-14-22(18(2)15-17)27-23(24(28)25-20-11-7-4-8-12-20)16-21(26-27)19-9-5-3-6-10-19/h3,5-6,9-10,13-16,20H,4,7-8,11-12H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.5 g/mol  logS: -6.33855  SlogP: 5.21864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681478  Sterimol/B1: 2.38587  Sterimol/B2: 3.28844  Sterimol/B3: 4.62052
  Sterimol/B4: 9.486  Sterimol/L: 17.9806 
 
 Surface and Volume Properties
  Accessible surface: 651.46  Positive charged surface: 406.991  Negative charged surface: 244.47  Volume: 384.625
  Hydrophobic surface: 609.138  Hydrophilic surface: 42.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.