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NCID-ZINC01716418

 MMsINC code: MMs02342038
Type: Ionized
Formula: C30H28NO2+
SMILES:   o1c2c(c3c(cc2)cccc3)c(c1-c1ccccc1)-c1ccc(OCC[NH+]2CCCC2)cc1
InChI:   InChI=1/C30H27NO2/c1-2-9-24(10-3-1)30-28(29-26-11-5-4-8-22(26)14-17-27(29)33-30)23-12-15-25(16-13-23)32-21-20-31-18-6-7-19-31/h1-5,8-17H,6-7,18-21H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.559 g/mol  logS: -10.0059  SlogP: 5.9775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610821  Sterimol/B1: 2.55447  Sterimol/B2: 3.90831  Sterimol/B3: 4.0469
  Sterimol/B4: 13.2855  Sterimol/L: 18.7609 
 
 Surface and Volume Properties
  Accessible surface: 750.608  Positive charged surface: 502.298  Negative charged surface: 233.883  Volume: 448.375
  Hydrophobic surface: 716.99  Hydrophilic surface: 33.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02342037
NCID-ZINC01716418