MMsINC Database Search


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MMsINC code: MMs00974064

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂

SMILES:

Clc1ccc(nc1)N1C(Nc2ccc(OC)cc2)c2c(cccc2)C1=O

InChI:

InChI=1/C20H16ClN3O2/c1-26-15-9-7-14(8-10-15)23-19-16-4-2-3-5-17(16)20(25)24(19)18-11-6-13(21)12-22-18/h2-12,19,23H,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6721 kcal/mol

Physical Properties
Molecular Weight: 365.82 g/mol	logS: -4.6806	SlogP: 4.6102	Reactive groups: 0

Topological Properties
Globularity: 0.0858771	Sterimol/B1: 2.29895	Sterimol/B2: 3.56087	Sterimol/B3: 5.08513
Sterimol/B4: 9.81649	Sterimol/L: 15.6359

Surface and Volume Properties
Accessible surface: 588.852	Positive charged surface: 341.901	Negative charged surface: 246.951	Volume: 332.25
Hydrophobic surface: 511.663	Hydrophilic surface: 77.189

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.