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MMsINC code: MMs03186746

Type: Ionized
Formula: C₁₉H₃₁N₂O₃+

SMILES:

O(C)c1ccc(cc1)C1(O)CC[NH+](CC1C)CC(=O)NC(C)(C)C

InChI:

InChI=1/C19H30N2O3/c1-14-12-21(13-17(22)20-18(2,3)4)11-10-19(14,23)15-6-8-16(24-5)9-7-15/h6-9,14,23H,10-13H2,1-5H3,(H,20,22)/p+1/t14-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5125 kcal/mol

Physical Properties
Molecular Weight: 335.468 g/mol	logS: -2.98813	SlogP: 1.0337	Reactive groups: 0

Topological Properties
Globularity: 0.0585315	Sterimol/B1: 2.27078	Sterimol/B2: 2.38846	Sterimol/B3: 4.90527
Sterimol/B4: 7.27204	Sterimol/L: 19.4814

Surface and Volume Properties
Accessible surface: 630.666	Positive charged surface: 482.636	Negative charged surface: 148.03	Volume: 355.5
Hydrophobic surface: 485.072	Hydrophilic surface: 145.594

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03186745
PUBCHEM-ZINC04968524