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MMsINC code: MMs01531800

Type: Neutral
Formula: C₂₁H₂₂ClN₂O₃+

SMILES:

Clc1c2c(nccc2)c2OC[NH+](Cc2c1)CCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H21ClN2O3/c1-25-18-6-5-14(10-19(18)26-2)7-9-24-12-15-11-17(22)16-4-3-8-23-20(16)21(15)27-13-24/h3-6,8,10-11H,7,9,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2058 kcal/mol

Physical Properties
Molecular Weight: 385.871 g/mol	logS: -4.38962	SlogP: 3.14927	Reactive groups: 0

Topological Properties
Globularity: 0.0157797	Sterimol/B1: 2.80108	Sterimol/B2: 2.89016	Sterimol/B3: 3.66206
Sterimol/B4: 7.13979	Sterimol/L: 20.4156

Surface and Volume Properties
Accessible surface: 657.432	Positive charged surface: 468.042	Negative charged surface: 184.07	Volume: 364.875
Hydrophobic surface: 585.568	Hydrophilic surface: 71.864

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules

MMs01531801
ENAMINE-ZINC04148602