MMsINC Database Search


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MMsINC code: MMs02371324

Type: Ionized
Formula: C₁₈H₂₁N₂O₅-

SMILES:

O=C1N(C(C(C)C)C(=O)NC(C(C)C)C(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C18H22N2O5/c1-9(2)13(18(24)25)19-15(21)14(10(3)4)20-16(22)11-7-5-6-8-12(11)17(20)23/h5-10,13-14H,1-4H3,(H,19,21)(H,24,25)/p-1/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3705 kcal/mol

Physical Properties
Molecular Weight: 345.375 g/mol	logS: -3.82509	SlogP: 0.1979	Reactive groups: 0

Topological Properties
Globularity: 0.125472	Sterimol/B1: 2.55646	Sterimol/B2: 2.56767	Sterimol/B3: 4.98976
Sterimol/B4: 8.51671	Sterimol/L: 14.989

Surface and Volume Properties
Accessible surface: 574.798	Positive charged surface: 317.905	Negative charged surface: 256.893	Volume: 325.25
Hydrophobic surface: 366.57	Hydrophilic surface: 208.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs02371323
NCID-ZINC01848357