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CHEMDIV-ZINC03648730

 MMsINC code: MMs00913809
Type: Neutral
Formula: C24H27N3O
SMILES:   O=C(Nc1cc2c(nc(N3CCCCC3)cc2C)cc1)Cc1cc(ccc1)C
InChI:   InChI=1/C24H27N3O/c1-17-7-6-8-19(13-17)15-24(28)25-20-9-10-22-21(16-20)18(2)14-23(26-22)27-11-4-3-5-12-27/h6-10,13-14,16H,3-5,11-12,15H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.5 g/mol  logS: -5.94554  SlogP: 5.02311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061677  Sterimol/B1: 2.23844  Sterimol/B2: 2.98083  Sterimol/B3: 6.38242
  Sterimol/B4: 6.64509  Sterimol/L: 19.7401 
 
 Surface and Volume Properties
  Accessible surface: 686.233  Positive charged surface: 472.878  Negative charged surface: 208.457  Volume: 382.375
  Hydrophobic surface: 624.01  Hydrophilic surface: 62.223
 
 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.