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MMsINC code: MMs02142444

Type: Ionized
Formula: C₁₉H₂₅N₂O₄-

SMILES:

O1CCN(CC1)c1ccccc1NC(=O)CC1(CCCC1)CC(=O)[O-]

InChI:

InChI=1/C19H26N2O4/c22-17(13-19(14-18(23)24)7-3-4-8-19)20-15-5-1-2-6-16(15)21-9-11-25-12-10-21/h1-2,5-6H,3-4,7-14H2,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5355 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -3.9866	SlogP: 1.5522	Reactive groups: 0

Topological Properties
Globularity: 0.132853	Sterimol/B1: 2.56835	Sterimol/B2: 3.48522	Sterimol/B3: 4.03462
Sterimol/B4: 8.76594	Sterimol/L: 13.7054

Surface and Volume Properties
Accessible surface: 554.502	Positive charged surface: 387.456	Negative charged surface: 167.046	Volume: 336.25
Hydrophobic surface: 461.843	Hydrophilic surface: 92.659

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

MMs02142443
MAYBRIDGE-ZINC00153624