MMsINC Database Search


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MMsINC code: MMs00084072

Type: Ionized
Formula: C₁₇H₂₂NO₃+

SMILES:

O(C)c1ccccc1C[NH2+]Cc1cc(OC)cc(OC)c1

InChI:

InChI=1/C17H21NO3/c1-19-15-8-13(9-16(10-15)20-2)11-18-12-14-6-4-5-7-17(14)21-3/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)=51.5399 kcal/mol

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

Topological Properties
Globularity: 0.092768	Sterimol/B1: 2.45899	Sterimol/B2: 3.57949	Sterimol/B3: 4.32286
Sterimol/B4: 7.21218	Sterimol/L: 15.3421

Surface and Volume Properties
Accessible surface: 576.772	Positive charged surface: 457.34	Negative charged surface: 119.431	Volume: 301.125
Hydrophobic surface: 533.39	Hydrophilic surface: 43.382

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:

MMs00084071
ASINEX-ZINC00172193