MMsINC Database Search


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MMsINC code: MMs02374691

Type: Neutral
Formula: C₂₄H₁₇ClN₂O₂

SMILES:

Clc1[nH]c2c(cc(OC)cc2)c1\C=C\1/c2c(N(C/1=O)c1ccccc1)cccc2

InChI:

InChI=1/C24H17ClN2O2/c1-29-16-11-12-21-18(13-16)19(23(25)26-21)14-20-17-9-5-6-10-22(17)27(24(20)28)15-7-3-2-4-8-15/h2-14,26H,1H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.53 kcal/mol

Physical Properties
Molecular Weight: 400.865 g/mol	logS: -7.09638	SlogP: 6.0488	Reactive groups: 0

Topological Properties
Globularity: 0.13504	Sterimol/B1: 2.50008	Sterimol/B2: 2.98789	Sterimol/B3: 5.91819
Sterimol/B4: 10.3148	Sterimol/L: 16.3214

Surface and Volume Properties
Accessible surface: 638.279	Positive charged surface: 340.56	Negative charged surface: 294.398	Volume: 369.75
Hydrophobic surface: 569.561	Hydrophilic surface: 68.718

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.