MMsINC Database Search


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MMsINC code: MMs02181030

Type: Ionized
Formula: C₁₅H₁₉N₂O₂+

SMILES:

O(C(=O)C1[NH2+]C(c2[nH]c3c(c2C1)cccc3)(C)C)C

InChI:

InChI=1/C15H18N2O2/c1-15(2)13-10(8-12(17-15)14(18)19-3)9-6-4-5-7-11(9)16-13/h4-7,12,16-17H,8H2,1-3H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2645 kcal/mol

Physical Properties
Molecular Weight: 259.329 g/mol	logS: -2.79027	SlogP: 1.37557	Reactive groups: 0

Topological Properties
Globularity: 0.0840266	Sterimol/B1: 2.27194	Sterimol/B2: 2.62817	Sterimol/B3: 4.93504
Sterimol/B4: 7.78716	Sterimol/L: 14.213

Surface and Volume Properties
Accessible surface: 489.482	Positive charged surface: 339.346	Negative charged surface: 144.715	Volume: 261.125
Hydrophobic surface: 391.016	Hydrophilic surface: 98.466

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02181029
MDPI-ZINC03847517