MMsINC Database Search


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MMsINC code: MMs01798539

Type: Neutral
Formula: C₂₁H₂₁ClN₃O+

SMILES:

Clc1ccccc1NC(=O)C[n+]1cc(n2CCCc12)-c1ccc(cc1)C

InChI:

InChI=1/C21H20ClN3O/c1-15-8-10-16(11-9-15)19-13-24(21-7-4-12-25(19)21)14-20(26)23-18-6-3-2-5-17(18)22/h2-3,5-6,8-11,13H,4,7,12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.806 kcal/mol

Physical Properties
Molecular Weight: 366.872 g/mol	logS: -5.57001	SlogP: 4.52209	Reactive groups: 0

Topological Properties
Globularity: 0.0744845	Sterimol/B1: 2.50891	Sterimol/B2: 3.50278	Sterimol/B3: 4.50299
Sterimol/B4: 8.04524	Sterimol/L: 18.6899

Surface and Volume Properties
Accessible surface: 641.694	Positive charged surface: 390.092	Negative charged surface: 251.602	Volume: 353.375
Hydrophobic surface: 578.542	Hydrophilic surface: 63.152

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.