MMsINC Database Search


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MMsINC code: MMs01875805

Type: Ionized
Formula: C₁₇H₁₇N₂O+

SMILES:

Oc1ccccc1C1[NH2+]CCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C17H16N2O/c20-15-8-4-2-6-13(15)16-17-12(9-10-18-16)11-5-1-3-7-14(11)19-17/h1-8,16,18-20H,9-10H2/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2148 kcal/mol

Physical Properties
Molecular Weight: 265.336 g/mol	logS: -3.13363	SlogP: 2.17787	Reactive groups: 0

Topological Properties
Globularity: 0.0912463	Sterimol/B1: 3.31764	Sterimol/B2: 3.45606	Sterimol/B3: 3.80106
Sterimol/B4: 6.09044	Sterimol/L: 14.3457

Surface and Volume Properties
Accessible surface: 493.543	Positive charged surface: 329.443	Negative charged surface: 158.535	Volume: 266.75
Hydrophobic surface: 403.88	Hydrophilic surface: 89.663

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01875804
IBS-ZINC04029214