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OTAVA-ZINC01971976

 MMsINC code: MMs02574644
Type: Neutral
Formula: C27H27N2O3+
SMILES:   [o+]1c2c(cc(O)cc2)c(N2CCN(CC2)Cc2ccccc2)cc1-c1ccc(OC)cc1
InChI:   InChI=1/C27H26N2O3/c1-31-23-10-7-21(8-11-23)27-18-25(24-17-22(30)9-12-26(24)32-27)29-15-13-28(14-16-29)19-20-5-3-2-4-6-20/h2-12,17-18H,13-16,19H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.524 g/mol  logS: -6.93011  SlogP: 5.6837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736482  Sterimol/B1: 2.2453  Sterimol/B2: 4.32226  Sterimol/B3: 4.44994
  Sterimol/B4: 13.1543  Sterimol/L: 16.8887 
 
 Surface and Volume Properties
  Accessible surface: 736.539  Positive charged surface: 497.057  Negative charged surface: 229.778  Volume: 422.25
  Hydrophobic surface: 639.004  Hydrophilic surface: 97.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02574645
OTAVA-ZINC01971976