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MMsINC code: MMs01350320

Type: Ionized
Formula: C₂₅H₂₈N₃O₂+

SMILES:

Oc1ccc(N2CC[NH+](CC2)CC(=O)NC(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C25H27N3O2/c29-23-13-11-22(12-14-23)28-17-15-27(16-18-28)19-24(30)26-25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25,29H,15-19H2,(H,26,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.059 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -4.68105	SlogP: 2.0984	Reactive groups: 0

Topological Properties
Globularity: 0.0504004	Sterimol/B1: 2.65419	Sterimol/B2: 3.16674	Sterimol/B3: 4.55118
Sterimol/B4: 9.27795	Sterimol/L: 20.3038

Surface and Volume Properties
Accessible surface: 722.219	Positive charged surface: 469.866	Negative charged surface: 252.353	Volume: 415.625
Hydrophobic surface: 611.462	Hydrophilic surface: 110.757

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

MMs01350319
ENAMINE-ZINC03285420