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MMsINC code: MMs02289973

Type: Ionized
Formula: C₂₀H₂₅N₂O₄+

SMILES:

O=C1N(CC(OCC2C3[NH+](CCC2)CCCC3)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C20H24N2O4/c23-18(12-22-19(24)15-7-1-2-8-16(15)20(22)25)26-13-14-6-5-11-21-10-4-3-9-17(14)21/h1-2,7-8,14,17H,3-6,9-13H2/p+1/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7046 kcal/mol

Physical Properties
Molecular Weight: 357.43 g/mol	logS: -3.59926	SlogP: 0.6732	Reactive groups: 1

Topological Properties
Globularity: 0.0437251	Sterimol/B1: 2.16271	Sterimol/B2: 5.01308	Sterimol/B3: 5.01659
Sterimol/B4: 5.11237	Sterimol/L: 18.7852

Surface and Volume Properties
Accessible surface: 625.354	Positive charged surface: 441.358	Negative charged surface: 183.996	Volume: 346.125
Hydrophobic surface: 489.766	Hydrophilic surface: 135.588

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02289972
NCID-ZINC01650226