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AURORAFEINCHEMIE-ZINC04029019

 MMsINC code: MMs00463243
Type: Neutral
Formula: C25H36NO2+
SMILES:   O1C2C(CCC1(C#CC[N+]1(CCCCC1)C)C)C(Oc1c2cccc1)(CC)C
InChI:   InChI=1/C25H36NO2/c1-5-25(3)21-14-16-24(2,15-11-19-26(4)17-9-6-10-18-26)28-23(21)20-12-7-8-13-22(20)27-25/h7-8,12-13,21,23H,5-6,9-10,14,16-19H2,1-4H3/q+1/t21-,23-,24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.568 g/mol  logS: -4.96231  SlogP: 5.20351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779937  Sterimol/B1: 2.49831  Sterimol/B2: 4.53712  Sterimol/B3: 5.4231
  Sterimol/B4: 5.8845  Sterimol/L: 17.7053 
 
 Surface and Volume Properties
  Accessible surface: 639.646  Positive charged surface: 481.938  Negative charged surface: 157.709  Volume: 401.75
  Hydrophobic surface: 538.891  Hydrophilic surface: 100.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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.