MMsINC Database Search


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MMsINC code: MMs01625415

Type: Neutral
Formula: C₂₀H₁₈ClN₃O

SMILES:

Clc1n(nc(C)c1C(=O)N1CCc2c(C1)cccc2)-c1ccccc1

InChI:

InChI=1/C20H18ClN3O/c1-14-18(19(21)24(22-14)17-9-3-2-4-10-17)20(25)23-12-11-15-7-5-6-8-16(15)13-23/h2-10H,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4411 kcal/mol

Physical Properties
Molecular Weight: 351.837 g/mol	logS: -4.88964	SlogP: 4.29899	Reactive groups: 0

Topological Properties
Globularity: 0.102137	Sterimol/B1: 2.10213	Sterimol/B2: 2.52323	Sterimol/B3: 5.30457
Sterimol/B4: 8.7294	Sterimol/L: 15.1801

Surface and Volume Properties
Accessible surface: 581.168	Positive charged surface: 311.822	Negative charged surface: 269.346	Volume: 331.75
Hydrophobic surface: 542.29	Hydrophilic surface: 38.878

Pharmacophoric Properties
Hydrogen bond donors: 0	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.