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MMsINC code: MMs00968783

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₂

SMILES:

Clc1cc(OC)c(NC(=O)CCc2[nH]c3c(n2)cccc3)cc1C

InChI:

InChI=1/C18H18ClN3O2/c1-11-9-15(16(24-2)10-12(11)19)22-18(23)8-7-17-20-13-5-3-4-6-14(13)21-17/h3-6,9-10H,7-8H2,1-2H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0763 kcal/mol

Physical Properties
Molecular Weight: 343.814 g/mol	logS: -4.49492	SlogP: 4.10459	Reactive groups: 0

Topological Properties
Globularity: 0.0153053	Sterimol/B1: 2.02666	Sterimol/B2: 2.8107	Sterimol/B3: 3.09812
Sterimol/B4: 8.90569	Sterimol/L: 19.3468

Surface and Volume Properties
Accessible surface: 609.354	Positive charged surface: 386.123	Negative charged surface: 223.231	Volume: 320.25
Hydrophobic surface: 523.771	Hydrophilic surface: 85.583

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.