MMsINC Database Search


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MMsINC code: MMs01654373

Type: Ionized
Formula: C₁₉H₂₁N₂O₂+

SMILES:

O=C(C)c1ccc(NC(=O)C[NH+]2CCc3c(C2)cccc3)cc1

InChI:

InChI=1/C19H20N2O2/c1-14(22)15-6-8-18(9-7-15)20-19(23)13-21-11-10-16-4-2-3-5-17(16)12-21/h2-9H,10-13H2,1H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4841 kcal/mol

Physical Properties
Molecular Weight: 309.389 g/mol	logS: -3.72451	SlogP: 1.73527	Reactive groups: 0

Topological Properties
Globularity: 0.0417752	Sterimol/B1: 3.15336	Sterimol/B2: 3.62262	Sterimol/B3: 4.30148
Sterimol/B4: 4.95498	Sterimol/L: 19.2221

Surface and Volume Properties
Accessible surface: 581.419	Positive charged surface: 369.175	Negative charged surface: 212.243	Volume: 313.5
Hydrophobic surface: 482.64	Hydrophilic surface: 98.779

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:

MMs01654372
ENAMINE-ZINC06084969