MMsINC Database Search


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MMsINC code: MMs01836367

Type: Neutral
Formula: C₂₀H₁₉ClN₃O+

SMILES:

Clc1ccccc1NC(=O)C[n+]1cc(n2CCCc12)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.171 kcal/mol

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

Topological Properties
Globularity: 0.0886176	Sterimol/B1: 3.10435	Sterimol/B2: 3.56792	Sterimol/B3: 4.47345
Sterimol/B4: 7.85988	Sterimol/L: 17.3355

Surface and Volume Properties
Accessible surface: 617.13	Positive charged surface: 368.167	Negative charged surface: 248.962	Volume: 338.75
Hydrophobic surface: 552.976	Hydrophilic surface: 64.154

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.