MMsINC Database Search


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MMsINC code: MMs03022367

Type: Ionized
Formula: C₁₉H₂₄NO₂+

SMILES:

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

InChI:

InChI=1/C19H23NO2/c1-3-20(4-2)15-18(21)19(22,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,22H,3-4,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1156 kcal/mol

Physical Properties
Molecular Weight: 298.406 g/mol	logS: -3.78307	SlogP: 1.7278	Reactive groups: 1

Topological Properties
Globularity: 0.145152	Sterimol/B1: 3.54066	Sterimol/B2: 3.91131	Sterimol/B3: 4.16795
Sterimol/B4: 8.47593	Sterimol/L: 13.9548

Surface and Volume Properties
Accessible surface: 557.84	Positive charged surface: 374.434	Negative charged surface: 183.406	Volume: 319.875
Hydrophobic surface: 468.712	Hydrophilic surface: 89.128

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03022366
PUBCHEM-ZINC03613449