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CHEMDIV-ZINC03648792

 MMsINC code: MMs00913820
Type: Neutral
Formula: C24H27N3O2
SMILES:   O(CC)c1ccc(cc1)C(=O)Nc1cc2c(nc(N3CCCCC3)cc2C)cc1
InChI:   InChI=1/C24H27N3O2/c1-3-29-20-10-7-18(8-11-20)24(28)25-19-9-12-22-21(16-19)17(2)15-23(26-22)27-13-5-4-6-14-27/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.78774  SlogP: 5.18452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144389  Sterimol/B1: 2.80469  Sterimol/B2: 3.31427  Sterimol/B3: 4.23788
  Sterimol/B4: 5.13261  Sterimol/L: 23.254 
 
 Surface and Volume Properties
  Accessible surface: 701.126  Positive charged surface: 479.257  Negative charged surface: 216.465  Volume: 390.5
  Hydrophobic surface: 608.229  Hydrophilic surface: 92.897
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.