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MMsINC code: MMs03674869

Type: Ionized
Formula: C₂₀H₂₄ClN₂O₂+

SMILES:

Clc1ccccc1CNC(=O)C1CC[NH+](CC1)Cc1ccccc1O

InChI:

InChI=1/C20H23ClN2O2/c21-18-7-3-1-5-16(18)13-22-20(25)15-9-11-23(12-10-15)14-17-6-2-4-8-19(17)24/h1-8,15,24H,9-14H2,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2492 kcal/mol

Physical Properties
Molecular Weight: 359.877 g/mol	logS: -3.85361	SlogP: 2.6897	Reactive groups: 0

Topological Properties
Globularity: 0.0612675	Sterimol/B1: 2.80009	Sterimol/B2: 4.27385	Sterimol/B3: 4.68242
Sterimol/B4: 5.7637	Sterimol/L: 17.6464

Surface and Volume Properties
Accessible surface: 632.922	Positive charged surface: 395.517	Negative charged surface: 237.405	Volume: 352.5
Hydrophobic surface: 531.489	Hydrophilic surface: 101.433

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

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Parent related molecule:

MMs03674868
PUBCHEM-ZINC06322911