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PUBCHEM-ZINC06569654

MMsINC code: MMs03802126

Type: Neutral
Formula: C26H34N2O3
SMILES:   O1C2C(C=C3C(C2)(CCC=C3C)C)C(CN2CCN(CC2)c2ccc(OC)cc2)C1=O
InChI:   InChI=1/C26H34N2O3/c1-18-5-4-10-26(2)16-24-21(15-23(18)26)22(25(29)31-24)17-27-11-13-28(14-12-27)19-6-8-20(30-3)9-7-19/h5-9,15,21-22,24H,4,10-14,16-17H2,1-3H3/t21-,22+,24+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=193.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.569 g/mol  logS: -4.31274  SlogP: 4.0515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771963  Sterimol/B1: 3.37195  Sterimol/B2: 3.45955  Sterimol/B3: 4.59756
  Sterimol/B4: 8.46619  Sterimol/L: 17.3132 
 
 Surface and Volume Properties
  Accessible surface: 660.198  Positive charged surface: 482.355  Negative charged surface: 177.842  Volume: 422.75
  Hydrophobic surface: 540.72  Hydrophilic surface: 119.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs03802127
PUBCHEM-ZINC06569654