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MMsINC code: MMs00084116

Type: Ionized
Formula: C₁₇H₂₂NO₃+

SMILES:

O(C)c1ccc(OC)cc1C[NH2+]Cc1ccccc1OC

InChI:

InChI=1/C17H21NO3/c1-19-15-8-9-17(21-3)14(10-15)12-18-11-13-6-4-5-7-16(13)20-2/h4-10,18H,11-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5466 kcal/mol

Physical Properties
Molecular Weight: 288.367 g/mol	logS: -3.02003	SlogP: 2.5088	Reactive groups: 0

Topological Properties
Globularity: 0.125075	Sterimol/B1: 3.59178	Sterimol/B2: 3.75084	Sterimol/B3: 3.92142
Sterimol/B4: 6.55118	Sterimol/L: 16.3142

Surface and Volume Properties
Accessible surface: 579.806	Positive charged surface: 452.147	Negative charged surface: 127.659	Volume: 299
Hydrophobic surface: 558.739	Hydrophilic surface: 21.067

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00084115
ASINEX-ZINC00172236