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CHEMBRIDGE-ZINC02768278

 MMsINC code: MMs00715957
Type: Neutral
Formula: C29H33N3O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)N1CCN(CC1)Cc1cc2c3c(n(c2cc1)CC)cccc
3
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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.6 g/mol  logS: -5.74859  SlogP: 5.331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132316  Sterimol/B1: 2.53804  Sterimol/B2: 4.93931  Sterimol/B3: 7.48457
  Sterimol/B4: 7.64852  Sterimol/L: 18.3948 
 
 Surface and Volume Properties
  Accessible surface: 813.529  Positive charged surface: 604.939  Negative charged surface: 196.634  Volume: 482.625
  Hydrophobic surface: 732.388  Hydrophilic surface: 81.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00715958
CHEMBRIDGE-ZINC02768278