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MMsINC code: MMs03065576

Type: Ionized
Formula: C₂₀H₂₃N₂O₃+

SMILES:

O(C)c1c(cccc1OC)C1[NH2+]CCc2c1[nH]c1c2cc(OC)cc1

InChI:

InChI=1/C20H22N2O3/c1-23-12-7-8-16-15(11-12)13-9-10-21-18(19(13)22-16)14-5-4-6-17(24-2)20(14)25-3/h4-8,11,18,21-22H,9-10H2,1-3H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3147 kcal/mol

Physical Properties
Molecular Weight: 339.415 g/mol	logS: -3.64672	SlogP: 2.49807	Reactive groups: 0

Topological Properties
Globularity: 0.0676194	Sterimol/B1: 3.32655	Sterimol/B2: 3.55223	Sterimol/B3: 4.3159
Sterimol/B4: 6.89521	Sterimol/L: 18.3512

Surface and Volume Properties
Accessible surface: 603.7	Positive charged surface: 486.502	Negative charged surface: 111.244	Volume: 337
Hydrophobic surface: 541.183	Hydrophilic surface: 62.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs03065575
PUBCHEM-ZINC03738944