MMsINC Database Search


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MMsINC code: MMs02909913

Type: Neutral
Formula: C₂₁H₂₂ClN₂O+

SMILES:

Clc1ccc(cc1)-c1[n+]2c(n(c1)-c1ccc(OC)cc1)CCCCC2

InChI:

InChI=1/C21H22ClN2O/c1-25-19-12-10-18(11-13-19)24-15-20(16-6-8-17(22)9-7-16)23-14-4-2-3-5-21(23)24/h6-13,15H,2-5,14H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.012 kcal/mol

Physical Properties
Molecular Weight: 353.873 g/mol	logS: -5.37744	SlogP: 5.08657	Reactive groups: 0

Topological Properties
Globularity: 0.0554256	Sterimol/B1: 2.53123	Sterimol/B2: 4.02617	Sterimol/B3: 4.77276
Sterimol/B4: 7.06561	Sterimol/L: 18.4942

Surface and Volume Properties
Accessible surface: 598.553	Positive charged surface: 380.213	Negative charged surface: 218.341	Volume: 344.25
Hydrophobic surface: 563.291	Hydrophilic surface: 35.262

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.