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NCID-ZINC05608092

 MMsINC code: MMs02480259
Type: Neutral
Formula: C34H40N2O2+2
SMILES:   O(CC[N+]1(CC[N+](CC1)(Cc1ccccc1)CCOc1ccccc1)Cc1ccccc1)c1cccc
c1
InChI:   InChI=1/C34H40N2O2/c1-5-13-31(14-6-1)29-35(25-27-37-33-17-9-3-10-18-33)21-23-36(24-22-35,30-32-15-7-2-8-16-32)26-28-38-34-19-11-4-12-20-34/h1-20H,21-30H2/q+2/t35-,36-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=319.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.706 g/mol  logS: -6.49964  SlogP: 6.7248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104185  Sterimol/B1: 2.41361  Sterimol/B2: 3.28842  Sterimol/B3: 4.73929
  Sterimol/B4: 11.0468  Sterimol/L: 17.5456 
 
 Surface and Volume Properties
  Accessible surface: 801.841  Positive charged surface: 500.973  Negative charged surface: 300.867  Volume: 523
  Hydrophobic surface: 768.048  Hydrophilic surface: 33.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.