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IBS-ZINC02123319

 MMsINC code: MMs01790712
Type: Neutral
Formula: C27H29N3O
SMILES:   O=C(NC1CCCCC1)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C27H29N3O/c1-17(2)18-12-14-19(15-13-18)25-26-22(21-10-6-7-11-23(21)29-26)16-24(30-25)27(31)28-20-8-4-3-5-9-20/h6-7,10-17,20,29H,3-5,8-9H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.549 g/mol  logS: -7.93305  SlogP: 6.569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438002  Sterimol/B1: 2.29924  Sterimol/B2: 2.37716  Sterimol/B3: 4.7244
  Sterimol/B4: 13.5967  Sterimol/L: 17.283 
 
 Surface and Volume Properties
  Accessible surface: 737.686  Positive charged surface: 465.717  Negative charged surface: 256.52  Volume: 419.625
  Hydrophobic surface: 633.32  Hydrophilic surface: 104.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.