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MMsINC code: MMs01259208

Type: Ionized
Formula: C₂₁H₂₇N₂O₄+

SMILES:

O(CC(=O)NCC([NH+](C)C)c1ccc(OC)cc1)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C21H26N2O4/c1-15(24)17-6-5-7-19(12-17)27-14-21(25)22-13-20(23(2)3)16-8-10-18(26-4)11-9-16/h5-12,20H,13-14H2,1-4H3,(H,22,25)/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3002 kcal/mol

Physical Properties
Molecular Weight: 371.457 g/mol	logS: -3.61188	SlogP: 1.3741	Reactive groups: 0

Topological Properties
Globularity: 0.0479533	Sterimol/B1: 2.56383	Sterimol/B2: 3.61795	Sterimol/B3: 3.72861
Sterimol/B4: 8.08444	Sterimol/L: 19.9003

Surface and Volume Properties
Accessible surface: 685.553	Positive charged surface: 501.641	Negative charged surface: 183.912	Volume: 377.5
Hydrophobic surface: 562.111	Hydrophilic surface: 123.442

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01259207
ENAMINE-ZINC02626570