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MMsINC code: MMs03957468

Type: Ionized
Formula: C₂₀H₂₂N₃O₂+

SMILES:

O(c1cc2cc([nH]c2cc1)C(=O)N1CC[NH+](CC1)C)c1ccccc1

InChI:

InChI=1/C20H21N3O2/c1-22-9-11-23(12-10-22)20(24)19-14-15-13-17(7-8-18(15)21-19)25-16-5-3-2-4-6-16/h2-8,13-14,21H,9-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6918 kcal/mol

Physical Properties
Molecular Weight: 336.415 g/mol	logS: -3.67289	SlogP: 1.9307	Reactive groups: 0

Topological Properties
Globularity: 0.0751179	Sterimol/B1: 2.6648	Sterimol/B2: 3.19154	Sterimol/B3: 4.80557
Sterimol/B4: 7.14263	Sterimol/L: 17.3148

Surface and Volume Properties
Accessible surface: 617.091	Positive charged surface: 429.03	Negative charged surface: 182.928	Volume: 337.125
Hydrophobic surface: 516.458	Hydrophilic surface: 100.633

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

MMs03957467
VITASM-ZINC04694265