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CHEMDIV-ZINC06745742

 MMsINC code: MMs01009003
Type: Ionized
Formula: C21H27N2O2+
SMILES:   O1CCCC1C[NH+]1Cc2c(C1)cccc2CNc1cc(OC)ccc1
InChI:   InChI=1/C21H26N2O2/c1-24-19-8-3-7-18(11-19)22-12-16-5-2-6-17-13-23(15-21(16)17)14-20-9-4-10-25-20/h2-3,5-8,11,20,22H,4,9-10,12-15H2,1H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.459 g/mol  logS: -3.6641  SlogP: 3.184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107993  Sterimol/B1: 2.37956  Sterimol/B2: 2.45975  Sterimol/B3: 5.22706
  Sterimol/B4: 10.9532  Sterimol/L: 14.7793 
 
 Surface and Volume Properties
  Accessible surface: 640.282  Positive charged surface: 493.512  Negative charged surface: 146.77  Volume: 354.375
  Hydrophobic surface: 590.58  Hydrophilic surface: 49.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01009002
CHEMDIV-ZINC06745742