MMsINC Database Search


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MMsINC code: MMs00724648

Type: Neutral
Formula: C₂₄H₁₉ClN₂O₂

SMILES:

Clc1cc2c(N(Cc3ccc(cc3)C)C(=O)C2(O)c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C24H19ClN2O2/c1-15-6-8-16(9-7-15)14-27-22-11-10-17(25)12-19(22)24(29,23(27)28)20-13-26-21-5-3-2-4-18(20)21/h2-13,26,29H,14H2,1H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4389 kcal/mol

Physical Properties
Molecular Weight: 402.881 g/mol	logS: -6.43475	SlogP: 5.49032	Reactive groups: 0

Topological Properties
Globularity: 0.295034	Sterimol/B1: 4.99207	Sterimol/B2: 5.24024	Sterimol/B3: 5.511
Sterimol/B4: 6.33236	Sterimol/L: 13.4458

Surface and Volume Properties
Accessible surface: 603.641	Positive charged surface: 309.514	Negative charged surface: 291.489	Volume: 377.25
Hydrophobic surface: 488.455	Hydrophilic surface: 115.186

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.