MMsINC Database Search


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MMsINC code: MMs00449146

Type: Ionized
Formula: C₁₇H₂₂NO₂+

SMILES:

O(C(CC[NH2+]C)c1ccccc1)c1ccccc1OC

InChI:

InChI=1/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3904 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -3.19786	SlogP: 2.4941	Reactive groups: 0

Topological Properties
Globularity: 0.142859	Sterimol/B1: 2.40436	Sterimol/B2: 3.00665	Sterimol/B3: 4.34686
Sterimol/B4: 8.74939	Sterimol/L: 13.3647

Surface and Volume Properties
Accessible surface: 537.023	Positive charged surface: 398.444	Negative charged surface: 138.58	Volume: 292.125
Hydrophobic surface: 475.015	Hydrophilic surface: 62.008

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

MMs00449145
AURORAFEINCHEMIE-ZINC01849597