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PUBCHEM-ZINC05330929

 MMsINC code: MMs03241487
Type: Neutral
Formula: C27H35N2O2+
SMILES:   O(C(=O)Cn1c2c([n+](C)c1-c1ccc(cc1)C)cccc2)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C27H35N2O2/c1-18(2)22-15-12-20(4)16-25(22)31-26(30)17-29-24-9-7-6-8-23(24)28(5)27(29)21-13-10-19(3)11-14-21/h6-11,13-14,18,20,22,25H,12,15-17H2,1-5H3/q+1/t20-,22+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.589 g/mol  logS: -8.35453  SlogP: 6.07082  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0660793  Sterimol/B1: 1.969  Sterimol/B2: 3.02693  Sterimol/B3: 3.9578
  Sterimol/B4: 12.7177  Sterimol/L: 15.0126 
 
 Surface and Volume Properties
  Accessible surface: 699.343  Positive charged surface: 475.996  Negative charged surface: 223.347  Volume: 440.875
  Hydrophobic surface: 587.478  Hydrophilic surface: 111.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.