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MMsINC code: MMs02267341

Type: Ionized
Formula: C₁₄H₁₉N₂O₂+

SMILES:

O(C)c1cc2[nH]cc(c2cc1)C1(O)CC[NH2+]CC1

InChI:

InChI=1/C14H18N2O2/c1-18-10-2-3-11-12(9-16-13(11)8-10)14(17)4-6-15-7-5-14/h2-3,8-9,15-17H,4-7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1254 kcal/mol

Physical Properties
Molecular Weight: 247.318 g/mol	logS: -1.79111	SlogP: 1.0328	Reactive groups: 0

Topological Properties
Globularity: 0.0887157	Sterimol/B1: 2.18825	Sterimol/B2: 3.63461	Sterimol/B3: 3.64894
Sterimol/B4: 6.56963	Sterimol/L: 13.8488

Surface and Volume Properties
Accessible surface: 471.372	Positive charged surface: 366.769	Negative charged surface: 100.029	Volume: 248.875
Hydrophobic surface: 335.955	Hydrophilic surface: 135.417

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02267340
NCID-ZINC01618607