MMsINC Database Search


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MMsINC code: MMs03200779

Type: Neutral
Formula: C₂₄H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCc1ccccc1C#N)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.631 kcal/mol

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

Topological Properties
Globularity: 0.00329747	Sterimol/B1: 2.097	Sterimol/B2: 2.69555	Sterimol/B3: 6.1253
Sterimol/B4: 9.22031	Sterimol/L: 15.7454

Surface and Volume Properties
Accessible surface: 658.018	Positive charged surface: 286.848	Negative charged surface: 361.497	Volume: 371.625
Hydrophobic surface: 538.712	Hydrophilic surface: 119.306

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.