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MMsINC code: MMs00845756

Type: Ionized
Formula: C₁₉H₃₁N₂O₂+

SMILES:

O(C)c1ccc(cc1)C([NH+](CC)CC)C(=O)NC1CCCCC1

InChI:

InChI=1/C19H30N2O2/c1-4-21(5-2)18(15-11-13-17(23-3)14-12-15)19(22)20-16-9-7-6-8-10-16/h11-14,16,18H,4-10H2,1-3H3,(H,20,22)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6606 kcal/mol

Physical Properties
Molecular Weight: 319.469 g/mol	logS: -3.58045	SlogP: 2.2054	Reactive groups: 0

Topological Properties
Globularity: 0.210102	Sterimol/B1: 2.21987	Sterimol/B2: 2.37937	Sterimol/B3: 6.64271
Sterimol/B4: 11.25	Sterimol/L: 13.6459

Surface and Volume Properties
Accessible surface: 618.334	Positive charged surface: 483.489	Negative charged surface: 134.845	Volume: 349.125
Hydrophobic surface: 530.579	Hydrophilic surface: 87.755

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00845755
CHEMDIV-ZINC00246265