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IBS-ZINC02126925

 MMsINC code: MMs01791700
Type: Neutral
Formula: C25H27N3O
SMILES:   O=C(NCCCCCC)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccc(cc1)C
InChI:   InChI=1/C25H27N3O/c1-3-4-5-8-15-26-25(29)22-16-20-19-9-6-7-10-21(19)27-24(20)23(28-22)18-13-11-17(2)12-14-18/h6-7,9-14,16,27H,3-5,8,15H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.511 g/mol  logS: -7.50611  SlogP: 6.00162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135042  Sterimol/B1: 2.69885  Sterimol/B2: 2.86698  Sterimol/B3: 6.98576
  Sterimol/B4: 7.50982  Sterimol/L: 21.1684 
 
 Surface and Volume Properties
  Accessible surface: 730.115  Positive charged surface: 459.211  Negative charged surface: 254.698  Volume: 399.25
  Hydrophobic surface: 636.842  Hydrophilic surface: 93.273
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.