MMsINC Database Search


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MMsINC code: MMs02145836

Type: Neutral
Formula: C₂₀H₁₃ClN₂O

SMILES:

Clc1ccc(NC(=O)c2cc(cnc2)C#Cc2ccccc2)cc1

InChI:

InChI=1/C20H13ClN2O/c21-18-8-10-19(11-9-18)23-20(24)17-12-16(13-22-14-17)7-6-15-4-2-1-3-5-15/h1-5,8-14H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2489 kcal/mol

Physical Properties
Molecular Weight: 332.79 g/mol	logS: -5.50072	SlogP: 4.38711	Reactive groups: 0

Topological Properties
Globularity: 0.00679637	Sterimol/B1: 2.61573	Sterimol/B2: 2.86716	Sterimol/B3: 3.39682
Sterimol/B4: 6.36929	Sterimol/L: 20.4908

Surface and Volume Properties
Accessible surface: 612.206	Positive charged surface: 305.979	Negative charged surface: 306.227	Volume: 314.375
Hydrophobic surface: 559.943	Hydrophilic surface: 52.263

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.