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PUBCHEM-ZINC03678492

 MMsINC code: MMs03039986
Type: Ionized
Formula: C20H21N2O2+
SMILES:   O(C(=O)C1[NH2+]C(c2[nH]c3c(c2C1)cccc3)c1cc(ccc1)C)C
InChI:   InChI=1/C20H20N2O2/c1-12-6-5-7-13(10-12)18-19-15(11-17(22-18)20(23)24-2)14-8-3-4-9-16(14)21-19/h3-10,17-18,21-22H,11H2,1-2H3/p+1/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.4 g/mol  logS: -4.37767  SlogP: 2.32229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251245  Sterimol/B1: 2.06028  Sterimol/B2: 2.94045  Sterimol/B3: 6.73159
  Sterimol/B4: 9.72417  Sterimol/L: 13.7595 
 
 Surface and Volume Properties
  Accessible surface: 586.597  Positive charged surface: 392.098  Negative charged surface: 189.717  Volume: 324.375
  Hydrophobic surface: 503.862  Hydrophilic surface: 82.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03039985
PUBCHEM-ZINC03678492