MMsINC Database Search


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MMsINC code: MMs00798011

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂

SMILES:

Clc1ccccc1C(=O)Nc1ccccc1C(=O)NCc1cccnc1

InChI:

InChI=1/C20H16ClN3O2/c21-17-9-3-1-7-15(17)20(26)24-18-10-4-2-8-16(18)19(25)23-13-14-6-5-11-22-12-14/h1-12H,13H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1431 kcal/mol

Physical Properties
Molecular Weight: 365.82 g/mol	logS: -4.74505	SlogP: 4.1837	Reactive groups: 0

Topological Properties
Globularity: 0.0341486	Sterimol/B1: 2.62375	Sterimol/B2: 3.15336	Sterimol/B3: 4.06133
Sterimol/B4: 9.09189	Sterimol/L: 18.409

Surface and Volume Properties
Accessible surface: 620.113	Positive charged surface: 352.593	Negative charged surface: 267.519	Volume: 337.25
Hydrophobic surface: 549.941	Hydrophilic surface: 70.172

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.