MMsINC Database Search


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MMsINC code: MMs02846387

Type: Ionized
Formula: C₁₉H₂₂NO₂+

SMILES:

O(C)c1cc-2c(cc1C[NH+](CC)CC)C(=O)c1c-2cccc1

InChI:

InChI=1/C19H21NO2/c1-4-20(5-2)12-13-10-17-16(11-18(13)22-3)14-8-6-7-9-15(14)19(17)21/h6-11H,4-5,12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2359 kcal/mol

Physical Properties
Molecular Weight: 296.39 g/mol	logS: -4.79043	SlogP: 2.5977	Reactive groups: 0

Topological Properties
Globularity: 0.0606728	Sterimol/B1: 2.48342	Sterimol/B2: 2.57929	Sterimol/B3: 4.80765
Sterimol/B4: 7.60308	Sterimol/L: 16.5638

Surface and Volume Properties
Accessible surface: 549.85	Positive charged surface: 374.598	Negative charged surface: 165.401	Volume: 308.125
Hydrophobic surface: 450.255	Hydrophilic surface: 99.595

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

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:

MMs02846386
PUBCHEM-ZINC02006256