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NCID-ZINC05742241

 MMsINC code: MMs02493321
Type: Neutral
Formula: C27H38NO2+
SMILES:   OC1CC2=CCC3C4CCC(C(=O)C[n+]5cc(ccc5)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H38NO2/c1-18-5-4-14-28(16-18)17-25(30)24-9-8-22-21-7-6-19-15-20(29)10-12-26(19,2)23(21)11-13-27(22,24)3/h4-6,14,16,20-24,29H,7-13,15,17H2,1-3H3/q+1/t20-,21+,22-,23+,24+,26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.606 g/mol  logS: -5.72719  SlogP: 5.05792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0870842  Sterimol/B1: 2.2377  Sterimol/B2: 2.93625  Sterimol/B3: 4.96443
  Sterimol/B4: 8.65331  Sterimol/L: 18.402 
 
 Surface and Volume Properties
  Accessible surface: 658.151  Positive charged surface: 481.303  Negative charged surface: 176.848  Volume: 424.875
  Hydrophobic surface: 537.167  Hydrophilic surface: 120.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 7
 
 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: no related molecules available.