MMsINC Database Search


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MMsINC code: MMs02849375

Type: Ionized
Formula: C₁₈H₂₂NO₂+

SMILES:

O(C(CC[NH+](C)C)c1ccccc1)C(=O)c1ccccc1

InChI:

InChI=1/C18H21NO2/c1-19(2)14-13-17(15-9-5-3-6-10-15)21-18(20)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3301 kcal/mol

Physical Properties
Molecular Weight: 284.379 g/mol	logS: -3.60978	SlogP: 2.2148	Reactive groups: 0

Topological Properties
Globularity: 0.189938	Sterimol/B1: 2.14067	Sterimol/B2: 3.35699	Sterimol/B3: 4.14811
Sterimol/B4: 11.2779	Sterimol/L: 12.5035

Surface and Volume Properties
Accessible surface: 567.324	Positive charged surface: 383.439	Negative charged surface: 183.885	Volume: 306.5
Hydrophobic surface: 490.49	Hydrophilic surface: 76.834

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

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Parent related molecule:

MMs02849374
PUBCHEM-ZINC02011275