MMsINC Database Search


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MMsINC code: MMs03228320

Type: Neutral
Formula: C₁₈H₁₈ClN₂O+

SMILES:

Clc1ccc(cc1)C(=O)\C=C\[n+]1ccc(N2CCCC2)cc1

InChI:

InChI=1/C18H18ClN2O/c19-16-5-3-15(4-6-16)18(22)9-14-20-12-7-17(8-13-20)21-10-1-2-11-21/h3-9,12-14H,1-2,10-11H2/q+1/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.374 kcal/mol

Physical Properties
Molecular Weight: 313.808 g/mol	logS: -3.58226	SlogP: 3.5813	Reactive groups: 1

Topological Properties
Globularity: 0.0135498	Sterimol/B1: 2.95289	Sterimol/B2: 3.0957	Sterimol/B3: 3.70768
Sterimol/B4: 5.35291	Sterimol/L: 18.4458

Surface and Volume Properties
Accessible surface: 567.018	Positive charged surface: 344.408	Negative charged surface: 222.609	Volume: 300.875
Hydrophobic surface: 466.275	Hydrophilic surface: 100.743

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.