MMsINC Database Search


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MMsINC code: MMs01862162

Type: Neutral
Formula: C₂₀H₁₉ClN₃O+

SMILES:

Clc1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)Nc1ccccc1

InChI:

InChI=1/C20H18ClN3O/c21-16-10-8-15(9-11-16)18-13-23(20-7-4-12-24(18)20)14-19(25)22-17-5-2-1-3-6-17/h1-3,5-6,8-11,13H,4,7,12,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.987 kcal/mol

Physical Properties
Molecular Weight: 352.845 g/mol	logS: -5.09609	SlogP: 4.21367	Reactive groups: 0

Topological Properties
Globularity: 0.0859671	Sterimol/B1: 2.27116	Sterimol/B2: 3.96711	Sterimol/B3: 5.56936
Sterimol/B4: 7.25044	Sterimol/L: 18.3364

Surface and Volume Properties
Accessible surface: 615.444	Positive charged surface: 368.908	Negative charged surface: 246.536	Volume: 336.5
Hydrophobic surface: 542.926	Hydrophilic surface: 72.518

Pharmacophoric Properties
Hydrogen bond donors: 1	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.