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IBS-ZINC01788035

 MMsINC code: MMs01774953
Type: Ionized
Formula: C34H35N2O3+
SMILES:   O(Cc1cc(ccc1OC)C1[NH2+]CCc2c1[nH]c1c2cc(OCc2ccccc2)cc1)c1c(c
ccc1C)C
InChI:   InChI=1/C34H34N2O3/c1-22-8-7-9-23(2)34(22)39-21-26-18-25(12-15-31(26)37-3)32-33-28(16-17-35-32)29-19-27(13-14-30(29)36-33)38-20-24-10-5-4-6-11-24/h4-15,18-19,32,35-36H,16-17,20-21H2,1-3H3/p+1/t32-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.665 g/mol  logS: -7.50346  SlogP: 6.78851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806429  Sterimol/B1: 2.57399  Sterimol/B2: 5.39146  Sterimol/B3: 5.91116
  Sterimol/B4: 8.57771  Sterimol/L: 25.4182 
 
 Surface and Volume Properties
  Accessible surface: 915.607  Positive charged surface: 617.112  Negative charged surface: 292.542  Volume: 534.25
  Hydrophobic surface: 848.762  Hydrophilic surface: 66.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs01774952
IBS-ZINC01788035