MMsINC Database Search


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MMsINC code: MMs02638910

Type: Ionized
Formula: C₁₈H₂₂ClN₂O+

SMILES:

Clc1cc(N2CC[NH+](CC2)Cc2cc(OC)ccc2)ccc1

InChI:

InChI=1/C18H21ClN2O/c1-22-18-7-2-4-15(12-18)14-20-8-10-21(11-9-20)17-6-3-5-16(19)13-17/h2-7,12-13H,8-11,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1873 kcal/mol

Physical Properties
Molecular Weight: 317.84 g/mol	logS: -3.8872	SlogP: 2.5201	Reactive groups: 0

Topological Properties
Globularity: 0.0509177	Sterimol/B1: 2.53475	Sterimol/B2: 3.29675	Sterimol/B3: 3.67388
Sterimol/B4: 6.60599	Sterimol/L: 18.1438

Surface and Volume Properties
Accessible surface: 588.382	Positive charged surface: 391.496	Negative charged surface: 196.886	Volume: 320.625
Hydrophobic surface: 548.585	Hydrophilic surface: 39.797

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02638909
PUBCHEM-ZINC00201895