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CHEMBRIDGE-ZINC02768278

 MMsINC code: MMs00715958
Type: Ionized
Formula: C29H34N3O4+
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)N1CC[NH+](CC1)Cc1cc2c3c(n(c2cc1)CC)
cccc3
InChI:   InChI=1/C29H33N3O4/c1-5-32-24-9-7-6-8-22(24)23-16-20(10-11-25(23)32)19-30-12-14-31(15-13-30)29(33)21-17-26(34-2)28(36-4)27(18-21)35-3/h6-11,16-18H,5,12-15,19H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.608 g/mol  logS: -5.7242  SlogP: 3.9139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154704  Sterimol/B1: 3.36159  Sterimol/B2: 5.09717  Sterimol/B3: 6.9166
  Sterimol/B4: 8.1121  Sterimol/L: 18.8695 
 
 Surface and Volume Properties
  Accessible surface: 825.468  Positive charged surface: 622.594  Negative charged surface: 191.891  Volume: 491.875
  Hydrophobic surface: 732.338  Hydrophilic surface: 93.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00715957
CHEMBRIDGE-ZINC02768278