MMsINC Database Search


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MMsINC code: MMs01274535

Type: Neutral
Formula: C₂₅H₂₂ClNO₂

SMILES:

Clc1ccccc1Cn1c(C)c(cc1C)C(=O)COc1c2c(ccc1)cccc2

InChI:

InChI=1/C25H22ClNO2/c1-17-14-22(18(2)27(17)15-20-9-4-6-12-23(20)26)24(28)16-29-25-13-7-10-19-8-3-5-11-21(19)25/h3-14H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.855 kcal/mol

Physical Properties
Molecular Weight: 403.909 g/mol	logS: -6.87859	SlogP: 6.48794	Reactive groups: 0

Topological Properties
Globularity: 0.054532	Sterimol/B1: 2.14142	Sterimol/B2: 2.82216	Sterimol/B3: 5.44469
Sterimol/B4: 7.85918	Sterimol/L: 18.5054

Surface and Volume Properties
Accessible surface: 669.593	Positive charged surface: 350.77	Negative charged surface: 308.007	Volume: 390.75
Hydrophobic surface: 619.288	Hydrophilic surface: 50.305

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.