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OTAVA-ZINC05549213

 MMsINC code: MMs02599806
Type: Neutral
Formula: C24H29N2O3+
SMILES:   [o+]1c2c(cccc2)c(N(C)C2CCN(CC2)C)cc1-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C24H29N2O3/c1-25-13-11-18(12-14-25)26(2)20-16-23(29-21-8-6-5-7-19(20)21)17-9-10-22(27-3)24(15-17)28-4/h5-10,15-16,18H,11-14H2,1-4H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.507 g/mol  logS: -5.97808  SlogP: 4.9285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123285  Sterimol/B1: 2.48768  Sterimol/B2: 3.49838  Sterimol/B3: 6.90786
  Sterimol/B4: 9.95223  Sterimol/L: 16.4587 
 
 Surface and Volume Properties
  Accessible surface: 683.041  Positive charged surface: 543.879  Negative charged surface: 131.718  Volume: 397.5
  Hydrophobic surface: 648.016  Hydrophilic surface: 35.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02599807
OTAVA-ZINC05549213