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MMsINC code: MMs03826819

Type: Ionized
Formula: C₂₅H₂₅ClN₃+

SMILES:

Clc1ccc(cc1)-c1[nH]ncc1C[NH+](Cc1ccccc1)CCc1ccccc1

InChI:

InChI=1/C25H24ClN3/c26-24-13-11-22(12-14-24)25-23(17-27-28-25)19-29(18-21-9-5-2-6-10-21)16-15-20-7-3-1-4-8-20/h1-14,17H,15-16,18-19H2,(H,27,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8087 kcal/mol

Physical Properties
Molecular Weight: 402.949 g/mol	logS: -6.39472	SlogP: 5.09067	Reactive groups: 0

Topological Properties
Globularity: 0.132017	Sterimol/B1: 3.02483	Sterimol/B2: 4.91965	Sterimol/B3: 6.25601
Sterimol/B4: 9.57909	Sterimol/L: 15.1648

Surface and Volume Properties
Accessible surface: 667.844	Positive charged surface: 364.94	Negative charged surface: 302.904	Volume: 410.375
Hydrophobic surface: 598.055	Hydrophilic surface: 69.789

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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs03826818
PUBCHEM-ZINC06622710