MMsINC Database Search


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MMsINC code: MMs00657272

Type: Neutral
Formula: C₂₄H₁₇ClN₂O₂

SMILES:

Clc1ccccc1COc1ccc(cc1OC)\C=C(\C#N)/c1ccc(cc1)C#N

InChI:

InChI=1/C24H17ClN2O2/c1-28-24-13-18(12-21(15-27)19-9-6-17(14-26)7-10-19)8-11-23(24)29-16-20-4-2-3-5-22(20)25/h2-13H,16H2,1H3/b21-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.85 kcal/mol

Physical Properties
Molecular Weight: 400.865 g/mol	logS: -6.973	SlogP: 6.12987	Reactive groups: 0

Topological Properties
Globularity: 0.0786142	Sterimol/B1: 2.17025	Sterimol/B2: 3.53655	Sterimol/B3: 4.11795
Sterimol/B4: 11.5773	Sterimol/L: 18.0422

Surface and Volume Properties
Accessible surface: 681.638	Positive charged surface: 365.117	Negative charged surface: 316.521	Volume: 382.125
Hydrophobic surface: 520.48	Hydrophilic surface: 161.158

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.