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PUBCHEM-ZINC03633778

 MMsINC code: MMs03028562
Type: Ionized
Formula: C20H23N2O2+
SMILES:   O(C)c1cc2c(cc1OC)CC[NH2+]C2Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H22N2O2/c1-23-19-10-13-7-8-21-18(16(13)11-20(19)24-2)9-14-12-22-17-6-4-3-5-15(14)17/h3-6,10-12,18,21-22H,7-9H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.416 g/mol  logS: -3.50489  SlogP: 2.68384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857879  Sterimol/B1: 3.7407  Sterimol/B2: 4.34826  Sterimol/B3: 4.8962
  Sterimol/B4: 6.47309  Sterimol/L: 17.101 
 
 Surface and Volume Properties
  Accessible surface: 591.005  Positive charged surface: 447.313  Negative charged surface: 140.427  Volume: 330.125
  Hydrophobic surface: 507.906  Hydrophilic surface: 83.099
 
 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:


MMs03028561
PUBCHEM-ZINC03633778