MMsINC Database Search


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MMsINC code: MMs00942850

Type: Neutral
Formula: C₂₄H₂₁ClN₂O₃

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1ccc(cc1)-c1oc2c(n1)cc(cc2C)C

InChI:

InChI=1/C24H21ClN2O3/c1-4-29-21-10-7-17(13-19(21)25)23(28)26-18-8-5-16(6-9-18)24-27-20-12-14(2)11-15(3)22(20)30-24/h5-13H,4H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.049 kcal/mol

Physical Properties
Molecular Weight: 420.896 g/mol	logS: -8.41681	SlogP: 6.41604	Reactive groups: 0

Topological Properties
Globularity: 0.00731714	Sterimol/B1: 2.78902	Sterimol/B2: 3.3844	Sterimol/B3: 4.49182
Sterimol/B4: 5.15723	Sterimol/L: 24.3515

Surface and Volume Properties
Accessible surface: 725.647	Positive charged surface: 414.773	Negative charged surface: 310.874	Volume: 393
Hydrophobic surface: 626.934	Hydrophilic surface: 98.713

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.