MMsINC Database Search


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MMsINC code: MMs00105057

Type: Ionized
Formula: C₁₇H₂₁N₂O₃+

SMILES:

o1cccc1C(=O)N1CC[NH+](CC1)Cc1cc(OC)ccc1

InChI:

InChI=1/C17H20N2O3/c1-21-15-5-2-4-14(12-15)13-18-7-9-19(10-8-18)17(20)16-6-3-11-22-16/h2-6,11-12H,7-10,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0246 kcal/mol

Physical Properties
Molecular Weight: 301.366 g/mol	logS: -3.01721	SlogP: 1.0955	Reactive groups: 0

Topological Properties
Globularity: 0.0472066	Sterimol/B1: 2.56479	Sterimol/B2: 3.35052	Sterimol/B3: 3.64171
Sterimol/B4: 6.03212	Sterimol/L: 18.3063

Surface and Volume Properties
Accessible surface: 565.538	Positive charged surface: 398.09	Negative charged surface: 167.448	Volume: 304.25
Hydrophobic surface: 494.897	Hydrophilic surface: 70.641

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00105056
ASINEX-ZINC00273004