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PUBCHEM-ZINC02750513

 MMsINC code: MMs02916557
Type: Neutral
Formula: C26H32N2O
SMILES:   O=C(NCC(CCCC)CC)c1c2c(nc(-c3ccc(cc3)C)c1C)cccc2
InChI:   InChI=1/C26H32N2O/c1-5-7-10-20(6-2)17-27-26(29)24-19(4)25(21-15-13-18(3)14-16-21)28-23-12-9-8-11-22(23)24/h8-9,11-16,20H,5-7,10,17H2,1-4H3,(H,27,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.555 g/mol  logS: -7.94075  SlogP: 6.46484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527112  Sterimol/B1: 2.92827  Sterimol/B2: 5.41864  Sterimol/B3: 5.92777
  Sterimol/B4: 6.83789  Sterimol/L: 20.3091 
 
 Surface and Volume Properties
  Accessible surface: 732.128  Positive charged surface: 466.586  Negative charged surface: 258.781  Volume: 415.375
  Hydrophobic surface: 636.628  Hydrophilic surface: 95.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.