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MMsINC code: MMs00302313

Type: Ionized
Formula: C₂₀H₂₄N₃O₃+

SMILES:

O(CC(=O)N)c1ccc(cc1OC)C[NH2+]CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H23N3O3/c1-25-19-10-14(6-7-18(19)26-13-20(21)24)11-22-9-8-15-12-23-17-5-3-2-4-16(15)17/h2-7,10,12,22-23H,8-9,11,13H2,1H3,(H2,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4779 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -3.59958	SlogP: 1.61307	Reactive groups: 0

Topological Properties
Globularity: 0.0303442	Sterimol/B1: 2.3161	Sterimol/B2: 3.31209	Sterimol/B3: 3.70674
Sterimol/B4: 8.03075	Sterimol/L: 20.3409

Surface and Volume Properties
Accessible surface: 670.143	Positive charged surface: 471.102	Negative charged surface: 193.791	Volume: 354.375
Hydrophobic surface: 478.677	Hydrophilic surface: 191.466

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00302312
ASINEX-ZINC04084934