MMsINC Database Search


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MMsINC code: MMs00754550

Type: Ionized
Formula: C₁₅H₁₈ClN₂O+

SMILES:

Clc1ccc(N2CC[NH+](CC2)Cc2ccoc2)cc1

InChI:

InChI=1/C15H17ClN2O/c16-14-1-3-15(4-2-14)18-8-6-17(7-9-18)11-13-5-10-19-12-13/h1-5,10,12H,6-9,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7801 kcal/mol

Physical Properties
Molecular Weight: 277.775 g/mol	logS: -3.43547	SlogP: 2.1045	Reactive groups: 0

Topological Properties
Globularity: 0.0603343	Sterimol/B1: 2.82154	Sterimol/B2: 3.22425	Sterimol/B3: 3.5661
Sterimol/B4: 5.37389	Sterimol/L: 16.8859

Surface and Volume Properties
Accessible surface: 511.843	Positive charged surface: 297.336	Negative charged surface: 214.508	Volume: 272.5
Hydrophobic surface: 466.577	Hydrophilic surface: 45.266

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

MMs00754549
CHEMBRIDGE-ZINC03684174