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CHEMDIV-ZINC02475567

 MMsINC code: MMs00879747
Type: Ionized
Formula: C21H25N2O+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH+](CC=C)CC=C
InChI:   InChI=1/C21H24N2O/c1-3-13-22(14-4-2)15-17(24)16-23-20-11-7-5-9-18(20)19-10-6-8-12-21(19)23/h3-12,17,24H,1-2,13-16H2/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.444 g/mol  logS: -4.07889  SlogP: 2.6787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16279  Sterimol/B1: 2.47467  Sterimol/B2: 4.08551  Sterimol/B3: 6.88609
  Sterimol/B4: 7.64778  Sterimol/L: 13.8172 
 
 Surface and Volume Properties
  Accessible surface: 608.777  Positive charged surface: 371.023  Negative charged surface: 227.434  Volume: 347.75
  Hydrophobic surface: 497.092  Hydrophilic surface: 111.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00879746
CHEMDIV-ZINC02475567