MMsINC Database Search


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MMsINC code: MMs02801474

Type: Ionized
Formula: C₂₁H₂₂NO₂+

SMILES:

OC1(CC[NH+](CC1C(=O)c1ccccc1)CC#C)c1ccccc1

InChI:

InChI=1/C21H21NO2/c1-2-14-22-15-13-21(24,18-11-7-4-8-12-18)19(16-22)20(23)17-9-5-3-6-10-17/h1,3-12,19,24H,13-16H2/p+1/t19-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5783 kcal/mol

Physical Properties
Molecular Weight: 320.412 g/mol	logS: -4.15439	SlogP: 1.60661	Reactive groups: 0

Topological Properties
Globularity: 0.206157	Sterimol/B1: 2.83734	Sterimol/B2: 3.61467	Sterimol/B3: 5.18883
Sterimol/B4: 5.9403	Sterimol/L: 14.0718

Surface and Volume Properties
Accessible surface: 550.17	Positive charged surface: 347.037	Negative charged surface: 203.132	Volume: 335
Hydrophobic surface: 475.939	Hydrophilic surface: 74.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02801473
PUBCHEM-ZINC01408589