MMsINC Database Search


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MMsINC code: MMs00881418

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₃

SMILES:

Clc1cc2c(N(Cc3ccc(cc3)C)C(=O)C2(O)CC(=O)c2ccncc2)cc1

InChI:

InChI=1/C23H19ClN2O3/c1-15-2-4-16(5-3-15)14-26-20-7-6-18(24)12-19(20)23(29,22(26)28)13-21(27)17-8-10-25-11-9-17/h2-12,29H,13-14H2,1H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9732 kcal/mol

Physical Properties
Molecular Weight: 406.869 g/mol	logS: -5.09998	SlogP: 4.62872	Reactive groups: 0

Topological Properties
Globularity: 0.213018	Sterimol/B1: 2.16588	Sterimol/B2: 3.39355	Sterimol/B3: 5.71674
Sterimol/B4: 11.6595	Sterimol/L: 13.7092

Surface and Volume Properties
Accessible surface: 654.037	Positive charged surface: 370.364	Negative charged surface: 283.673	Volume: 376.375
Hydrophobic surface: 561.095	Hydrophilic surface: 92.942

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.