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NCID-ZINC05957502

 MMsINC code: MMs02513784
Type: Neutral
Formula: C34H37NO2
SMILES:   O(Cc1ccccc1)c1c(cc(cc1OCc1ccccc1)C(NC(C)C)Cc1ccccc1)CC=C
InChI:   InChI=1/C34H37NO2/c1-4-14-30-22-31(32(35-26(2)3)21-27-15-8-5-9-16-27)23-33(36-24-28-17-10-6-11-18-28)34(30)37-25-29-19-12-7-13-20-29/h4-13,15-20,22-23,26,32,35H,1,14,21,24-25H2,2-3H3/t32-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.675 g/mol  logS: -8.40389  SlogP: 8.48314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137069  Sterimol/B1: 3.41062  Sterimol/B2: 6.57414  Sterimol/B3: 6.66395
  Sterimol/B4: 8.32715  Sterimol/L: 20.1606 
 
 Surface and Volume Properties
  Accessible surface: 868.602  Positive charged surface: 529.213  Negative charged surface: 339.389  Volume: 529.875
  Hydrophobic surface: 769.982  Hydrophilic surface: 98.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02513785
NCID-ZINC05957502