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MMsINC code: MMs00969974

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)c1n(c-2c(c1)C(=O)Nc1c-2cccc1)C

InChI:

InChI=1/C21H18ClN3O2/c1-25-18(21(27)23-11-10-13-6-8-14(22)9-7-13)12-16-19(25)15-4-2-3-5-17(15)24-20(16)26/h2-9,12H,10-11H2,1H3,(H,23,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3251 kcal/mol

Physical Properties
Molecular Weight: 379.847 g/mol	logS: -5.30449	SlogP: 4.24287	Reactive groups: 0

Topological Properties
Globularity: 0.0283261	Sterimol/B1: 3.39291	Sterimol/B2: 3.84302	Sterimol/B3: 4.01205
Sterimol/B4: 6.46757	Sterimol/L: 20.4675

Surface and Volume Properties
Accessible surface: 630.01	Positive charged surface: 324.002	Negative charged surface: 306.008	Volume: 345.25
Hydrophobic surface: 503.904	Hydrophilic surface: 126.106

Pharmacophoric Properties
Hydrogen bond donors: 2	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.