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MMsINC code: MMs00874751

Type: Ionized
Formula: C₂₁H₂₅N₂O₄+

SMILES:

O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C21H24N2O4/c1-25-18-5-2-16(3-6-18)13-21(24)23-10-8-22(9-11-23)14-17-4-7-19-20(12-17)27-15-26-19/h2-7,12H,8-11,13-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.507 kcal/mol

Physical Properties
Molecular Weight: 369.441 g/mol	logS: -3.28221	SlogP: 1.16007	Reactive groups: 0

Topological Properties
Globularity: 0.0584804	Sterimol/B1: 3.33469	Sterimol/B2: 3.70268	Sterimol/B3: 4.16699
Sterimol/B4: 5.26592	Sterimol/L: 21.9372

Surface and Volume Properties
Accessible surface: 657.985	Positive charged surface: 493.848	Negative charged surface: 164.136	Volume: 363.75
Hydrophobic surface: 548.907	Hydrophilic surface: 109.078

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs00874750
CHEMDIV-ZINC02376247