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MMsINC code: MMs02626325

Type: Ionized
Formula: C₁₈H₂₅N₂O₅-

SMILES:

O=C1N(c2ccc(cc2NC(CC)CC)C(=O)[O-])C(CC1)(CO)CO

InChI:

InChI=1/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0405 kcal/mol

Physical Properties
Molecular Weight: 349.407 g/mol	logS: -2.3927	SlogP: 0.5008	Reactive groups: 0

Topological Properties
Globularity: 0.229357	Sterimol/B1: 2.12775	Sterimol/B2: 2.70874	Sterimol/B3: 6.46467
Sterimol/B4: 8.95695	Sterimol/L: 13.3857

Surface and Volume Properties
Accessible surface: 561.747	Positive charged surface: 353.946	Negative charged surface: 207.801	Volume: 332.5
Hydrophobic surface: 342.444	Hydrophilic surface: 219.303

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

search links for this molecule:

Parent related molecule:

MMs02626324
PUBCHEM-ZINC00007642