MMsINC Database Search


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MMsINC code: MMs00974072

Type: Neutral
Formula: C₂₀H₁₆ClN₃O

SMILES:

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

InChI:

InChI=1/C20H16ClN3O/c1-13-6-9-15(10-7-13)23-19-16-4-2-3-5-17(16)20(25)24(19)18-11-8-14(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)=82.4092 kcal/mol

Physical Properties
Molecular Weight: 349.821 g/mol	logS: -5.10414	SlogP: 4.91002	Reactive groups: 0

Topological Properties
Globularity: 0.0772748	Sterimol/B1: 3.07107	Sterimol/B2: 3.17749	Sterimol/B3: 4.24872
Sterimol/B4: 9.63059	Sterimol/L: 14.8235

Surface and Volume Properties
Accessible surface: 577.201	Positive charged surface: 312.913	Negative charged surface: 264.288	Volume: 325.875
Hydrophobic surface: 511.253	Hydrophilic surface: 65.948

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.