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MMsINC code: MMs02168611

Type: Ionized
Formula: C₂₁H₂₄N₃O₂+

SMILES:

O(CC(=O)NCC[NH+](C)C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C21H23N3O2/c1-24(2)13-12-22-21(25)15-26-20-14-19(16-8-4-3-5-9-16)23-18-11-7-6-10-17(18)20/h3-11,14H,12-13,15H2,1-2H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7041 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -4.46505	SlogP: 1.5413	Reactive groups: 0

Topological Properties
Globularity: 0.0304714	Sterimol/B1: 3.37426	Sterimol/B2: 3.45911	Sterimol/B3: 3.78762
Sterimol/B4: 8.84541	Sterimol/L: 19.2135

Surface and Volume Properties
Accessible surface: 662.138	Positive charged surface: 452.319	Negative charged surface: 201.385	Volume: 362.5
Hydrophobic surface: 537.495	Hydrophilic surface: 124.643

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02168610
MAYBRIDGE-ZINC04336330