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MMsINC code: MMs01042789

Type: Ionized
Formula: C₂₀H₂₅ClN₃O+

SMILES:

Clc1cc(ccc1NC(=O)NCCC[NH+]1CCc2c(C1)cccc2)C

InChI:

InChI=1/C20H24ClN3O/c1-15-7-8-19(18(21)13-15)23-20(25)22-10-4-11-24-12-9-16-5-2-3-6-17(16)14-24/h2-3,5-8,13H,4,9-12,14H2,1H3,(H2,22,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8778 kcal/mol

Physical Properties
Molecular Weight: 358.893 g/mol	logS: -4.66344	SlogP: 3.06759	Reactive groups: 0

Topological Properties
Globularity: 0.0173759	Sterimol/B1: 3.17887	Sterimol/B2: 3.37464	Sterimol/B3: 4.60852
Sterimol/B4: 4.67651	Sterimol/L: 21.8008

Surface and Volume Properties
Accessible surface: 663.921	Positive charged surface: 419.806	Negative charged surface: 244.115	Volume: 358.625
Hydrophobic surface: 585.664	Hydrophilic surface: 78.257

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs01042788
CHEMDIV-ZINC06819265