MMsINC Database Search


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MMsINC code: MMs03178547

Type: Neutral
Formula: C₂₀H₁₈ClN₃O

SMILES:

Clc1ccc(Nc2ncccc2C(=O)NC(C)c2ccccc2)cc1

InChI:

InChI=1/C20H18ClN3O/c1-14(15-6-3-2-4-7-15)23-20(25)18-8-5-13-22-19(18)24-17-11-9-16(21)10-12-17/h2-14H,1H3,(H,22,24)(H,23,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.757 kcal/mol

Physical Properties
Molecular Weight: 351.837 g/mol	logS: -5.03385	SlogP: 5.0651	Reactive groups: 0

Topological Properties
Globularity: 0.0439017	Sterimol/B1: 2.12957	Sterimol/B2: 2.81093	Sterimol/B3: 5.00363
Sterimol/B4: 7.37811	Sterimol/L: 19.3617

Surface and Volume Properties
Accessible surface: 619.553	Positive charged surface: 326.903	Negative charged surface: 292.65	Volume: 335.125
Hydrophobic surface: 556.426	Hydrophilic surface: 63.127

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

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.