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NCID-ZINC05082118

 MMsINC code: MMs02437919
Type: Neutral
Formula: C23H28N2O3+2
SMILES:   O1C2CC(=O)[N+]3(C4C5(CC[N+]6(CC(C(CC56O)C24)=CC1)C)c1c3cccc1
)C
InChI:   InChI=1/C23H28N2O3/c1-24-9-8-22-16-5-3-4-6-17(16)25(2)19(26)11-18-20(21(22)25)15(12-23(22,24)27)14(13-24)7-10-28-18/h3-7,15,18,20-21,27H,8-13H2,1-2H3/q+2/t15-,18-,20-,21-,22-,23+,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -2.42504  SlogP: 1.6878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322392  Sterimol/B1: 3.84077  Sterimol/B2: 4.15718  Sterimol/B3: 4.26843
  Sterimol/B4: 7.7676  Sterimol/L: 11.9203 
 
 Surface and Volume Properties
  Accessible surface: 504.187  Positive charged surface: 387.349  Negative charged surface: 116.839  Volume: 349.625
  Hydrophobic surface: 390.471  Hydrophilic surface: 113.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 8
 
 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: no related molecules available.