MMsINC Database Search


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MMsINC code: MMs00974094

Type: Neutral
Formula: C₂₁H₁₈ClN₃O

SMILES:

Clc1ccc(nc1)N1C(Nc2cccc(C)c2C)c2c(cccc2)C1=O

InChI:

InChI=1/C21H18ClN3O/c1-13-6-5-9-18(14(13)2)24-20-16-7-3-4-8-17(16)21(26)25(20)19-11-10-15(22)12-23-19/h3-12,20,24H,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.808 kcal/mol

Physical Properties
Molecular Weight: 363.848 g/mol	logS: -5.26461	SlogP: 5.21844	Reactive groups: 0

Topological Properties
Globularity: 0.17541	Sterimol/B1: 3.15148	Sterimol/B2: 3.28427	Sterimol/B3: 5.59454
Sterimol/B4: 9.85502	Sterimol/L: 14.2382

Surface and Volume Properties
Accessible surface: 593.543	Positive charged surface: 316.16	Negative charged surface: 277.383	Volume: 342.625
Hydrophobic surface: 536.494	Hydrophilic surface: 57.049

Pharmacophoric Properties
Hydrogen bond donors: 1	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.