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NCID-ZINC06040636

 MMsINC code: MMs02518957
Type: Neutral
Formula: C31H38N2O3
SMILES:   O(C)c1cc2c(cc1)C(O)C(CC2)CN1CCN(CC1)CCOC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C31H38N2O3/c1-35-28-14-15-29-26(22-28)12-13-27(30(29)34)23-33-18-16-32(17-19-33)20-21-36-31(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-11,14-15,22,27,30-31,34H,12-13,16-21,23H2,1H3/t27-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.656 g/mol  logS: -5.60476  SlogP: 4.90577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872043  Sterimol/B1: 3.40512  Sterimol/B2: 4.36411  Sterimol/B3: 6.01035
  Sterimol/B4: 6.77453  Sterimol/L: 23.6618 
 
 Surface and Volume Properties
  Accessible surface: 827.068  Positive charged surface: 594.273  Negative charged surface: 232.795  Volume: 503.5
  Hydrophobic surface: 782.888  Hydrophilic surface: 44.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02518958
NCID-ZINC06040636