MMsINC Database Search


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MMsINC code: MMs00361664

Type: Ionized
Formula: C₁₇H₂₂NO₂+

SMILES:

O(c1cc(ccc1)C[NH2+]C(COC)C)c1ccccc1

InChI:

InChI=1/C17H21NO2/c1-14(13-19-2)18-12-15-7-6-10-17(11-15)20-16-8-4-3-5-9-16/h3-11,14,18H,12-13H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.002 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -3.35355	SlogP: 2.8436	Reactive groups: 0

Topological Properties
Globularity: 0.073498	Sterimol/B1: 2.40629	Sterimol/B2: 3.24827	Sterimol/B3: 5.17853
Sterimol/B4: 6.35757	Sterimol/L: 17.4514

Surface and Volume Properties
Accessible surface: 568.929	Positive charged surface: 406.85	Negative charged surface: 162.079	Volume: 291.625
Hydrophobic surface: 531.914	Hydrophilic surface: 37.015

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00361663
ASINEX-ZINC04700154