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MMsINC code: MMs00681384

Type: Ionized
Formula: C₂₀H₂₆ClN₂O₃+

SMILES:

Clc1ccc(NC(=O)CC[NH+](CCc2cc(OC)c(OC)cc2)C)cc1

InChI:

InChI=1/C20H25ClN2O3/c1-23(12-10-15-4-9-18(25-2)19(14-15)26-3)13-11-20(24)22-17-7-5-16(21)6-8-17/h4-9,14H,10-13H2,1-3H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3319 kcal/mol

Physical Properties
Molecular Weight: 377.892 g/mol	logS: -4.00681	SlogP: 2.44317	Reactive groups: 0

Topological Properties
Globularity: 0.0521838	Sterimol/B1: 1.969	Sterimol/B2: 3.72425	Sterimol/B3: 4.59501
Sterimol/B4: 8.56892	Sterimol/L: 22.5979

Surface and Volume Properties
Accessible surface: 707.99	Positive charged surface: 493.377	Negative charged surface: 214.612	Volume: 376.5
Hydrophobic surface: 614.815	Hydrophilic surface: 93.175

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:

MMs00681383
CHEMBRIDGE-ZINC01178900