MMsINC Database Search


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MMsINC code: MMs03200822

Type: Neutral
Formula: C₂₄H₁₅ClN₂O₂

SMILES:

Clc1ccccc1-c1nc2c(cccc2)c(c1)C(OCc1ccccc1C#N)=O

InChI:

InChI=1/C24H15ClN2O2/c25-21-11-5-3-10-19(21)23-13-20(18-9-4-6-12-22(18)27-23)24(28)29-15-17-8-2-1-7-16(17)14-26/h1-13H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.459 kcal/mol

Physical Properties
Molecular Weight: 398.849 g/mol	logS: -7.60345	SlogP: 6.05028	Reactive groups: 0

Topological Properties
Globularity: 0.0278954	Sterimol/B1: 3.47768	Sterimol/B2: 3.71257	Sterimol/B3: 4.97218
Sterimol/B4: 9.18369	Sterimol/L: 15.5562

Surface and Volume Properties
Accessible surface: 661.064	Positive charged surface: 305.857	Negative charged surface: 345.733	Volume: 369.375
Hydrophobic surface: 549.796	Hydrophilic surface: 111.268

Pharmacophoric Properties
Hydrogen bond donors: 0	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.