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MMsINC code: MMs02845889

Type: Ionized
Formula: C₂₀H₂₃N₂O₂+

SMILES:

O(C(=O)C(c1ccccc1)c1c2c([nH]c1)cccc2)CC[NH+](C)C

InChI:

InChI=1/C20H22N2O2/c1-22(2)12-13-24-20(23)19(15-8-4-3-5-9-15)17-14-21-18-11-7-6-10-16(17)18/h3-11,14,19,21H,12-13H2,1-2H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0894 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -3.63394	SlogP: 1.9875	Reactive groups: 0

Topological Properties
Globularity: 0.141705	Sterimol/B1: 3.20281	Sterimol/B2: 4.0495	Sterimol/B3: 4.90029
Sterimol/B4: 5.95781	Sterimol/L: 15.7614

Surface and Volume Properties
Accessible surface: 564.128	Positive charged surface: 398.201	Negative charged surface: 161.609	Volume: 335.5
Hydrophobic surface: 453.795	Hydrophilic surface: 110.333

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:

MMs02845888
PUBCHEM-ZINC02005566