MMsINC Database Search


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MMsINC code: MMs00891697

Type: Neutral
Formula: C₂₀H₁₈ClN₃O

SMILES:

Clc1ccccc1CN(Cc1cccnc1)C(=O)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3946 kcal/mol

Physical Properties
Molecular Weight: 351.837 g/mol	logS: -4.33415	SlogP: 5.5021	Reactive groups: 0

Topological Properties
Globularity: 0.0960526	Sterimol/B1: 3.35731	Sterimol/B2: 3.36502	Sterimol/B3: 4.41594
Sterimol/B4: 9.1032	Sterimol/L: 14.4311

Surface and Volume Properties
Accessible surface: 570.889	Positive charged surface: 335.321	Negative charged surface: 235.568	Volume: 332
Hydrophobic surface: 517.78	Hydrophilic surface: 53.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.