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MMsINC code: MMs00113205

Type: Ionized
Formula: C₁₉H₃₁N₂O₃+

SMILES:

O(C)c1ccc(OC)cc1C[NH+]1CCC(CC1)C(=O)NC(CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7778 kcal/mol

Physical Properties
Molecular Weight: 335.468 g/mol	logS: -2.67032	SlogP: 1.6798	Reactive groups: 0

Topological Properties
Globularity: 0.11528	Sterimol/B1: 3.50143	Sterimol/B2: 3.90083	Sterimol/B3: 5.50006
Sterimol/B4: 6.22563	Sterimol/L: 18.327

Surface and Volume Properties
Accessible surface: 638.821	Positive charged surface: 517.363	Negative charged surface: 121.458	Volume: 359.375
Hydrophobic surface: 545.118	Hydrophilic surface: 93.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00113204
ASINEX-ZINC00299595