MMsINC Database Search


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MMsINC code: MMs00437991

Type: Ionized
Formula: C₂₁H₂₈ClN₂O₃+

SMILES:

Clc1ccccc1COc1c(cccc1OC)C[NH2+]CCN1CCOCC1

InChI:

InChI=1/C21H27ClN2O3/c1-25-20-8-4-6-17(15-23-9-10-24-11-13-26-14-12-24)21(20)27-16-18-5-2-3-7-19(18)22/h2-8,23H,9-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8043 kcal/mol

Physical Properties
Molecular Weight: 391.919 g/mol	logS: -3.89331	SlogP: 2.856	Reactive groups: 0

Topological Properties
Globularity: 0.114725	Sterimol/B1: 2.44612	Sterimol/B2: 4.13187	Sterimol/B3: 6.33809
Sterimol/B4: 6.43195	Sterimol/L: 15.9761

Surface and Volume Properties
Accessible surface: 631.405	Positive charged surface: 471.893	Negative charged surface: 159.512	Volume: 386.5
Hydrophobic surface: 582.84	Hydrophilic surface: 48.565

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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Parent related molecule:

MMs00437990
ASINEX-ZINC05019919