MMsINC Database Search


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MMsINC code: MMs01862337

Type: Neutral
Formula: C₂₀H₁₉ClN₃O+

SMILES:

Clc1ccc(NC(=O)C[n+]2cc(n3CCCc23)-c2ccccc2)cc1

InChI:

InChI=1/C20H18ClN3O/c21-16-8-10-17(11-9-16)22-19(25)14-23-13-18(15-5-2-1-3-6-15)24-12-4-7-20(23)24/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)=113.039 kcal/mol

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

Topological Properties
Globularity: 0.0886415	Sterimol/B1: 3.09713	Sterimol/B2: 4.17443	Sterimol/B3: 4.55242
Sterimol/B4: 7.89258	Sterimol/L: 17.8545

Surface and Volume Properties
Accessible surface: 620.904	Positive charged surface: 368.232	Negative charged surface: 252.672	Volume: 337
Hydrophobic surface: 549.93	Hydrophilic surface: 70.974

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.