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PUBCHEM-ZINC02083383

 MMsINC code: MMs02870947
Type: Neutral
Formula: C30H34N2O
SMILES:   OC(CN1CCCCC1)Cn1c2c(cc(cc2C)C)c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C30H34N2O/c1-22-18-23(2)29-27(19-22)28(24-12-6-3-7-13-24)30(25-14-8-4-9-15-25)32(29)21-26(33)20-31-16-10-5-11-17-31/h3-4,6-9,12-15,18-19,26,33H,5,10-11,16-17,20-21H2,1-2H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.615 g/mol  logS: -7.47424  SlogP: 6.70534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114627  Sterimol/B1: 2.40819  Sterimol/B2: 3.23359  Sterimol/B3: 5.24969
  Sterimol/B4: 11.1208  Sterimol/L: 17.0798 
 
 Surface and Volume Properties
  Accessible surface: 733.001  Positive charged surface: 483.35  Negative charged surface: 245.077  Volume: 460.875
  Hydrophobic surface: 708.569  Hydrophilic surface: 24.432
 
 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: 0
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Ions/Tautomers related molecules


MMs02870948
PUBCHEM-ZINC02083383