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MMsINC code: MMs00766637

Type: Ionized
Formula: C₁₉H₃₁N₂O₄+

SMILES:

O(CC(C)c1ccccc1)CC(O)C[NH+]1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C19H30N2O4/c1-3-25-19(23)21-11-9-20(10-12-21)13-18(22)15-24-14-16(2)17-7-5-4-6-8-17/h4-8,16,18,22H,3,9-15H2,1-2H3/p+1/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2739 kcal/mol

Physical Properties
Molecular Weight: 351.467 g/mol	logS: -2.05473	SlogP: 0.5246	Reactive groups: 0

Topological Properties
Globularity: 0.0341172	Sterimol/B1: 2.32752	Sterimol/B2: 3.67455	Sterimol/B3: 3.71033
Sterimol/B4: 6.31543	Sterimol/L: 22.6583

Surface and Volume Properties
Accessible surface: 696.974	Positive charged surface: 533.165	Negative charged surface: 163.809	Volume: 368.25
Hydrophobic surface: 569.441	Hydrophilic surface: 127.533

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00766636
CHEMBRIDGE-ZINC04248099