MMsINC Database Search


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MMsINC code: MMs03658977

Type: Neutral
Formula: C₂₄H₁₈ClN₃O₂

SMILES:

Clc1ccccc1COc1c(cccc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C24H18ClN3O2/c1-29-22-12-6-8-16(23(22)30-15-17-7-2-3-9-19(17)25)13-18(14-26)24-27-20-10-4-5-11-21(20)28-24/h2-13H,15H2,1H3,(H,27,28)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.094 kcal/mol

Physical Properties
Molecular Weight: 415.88 g/mol	logS: -6.87359	SlogP: 6.13448	Reactive groups: 0

Topological Properties
Globularity: 0.173977	Sterimol/B1: 2.07185	Sterimol/B2: 4.63109	Sterimol/B3: 5.25479
Sterimol/B4: 10.6412	Sterimol/L: 16.7404

Surface and Volume Properties
Accessible surface: 676.076	Positive charged surface: 382.562	Negative charged surface: 293.514	Volume: 390.125
Hydrophobic surface: 576.465	Hydrophilic surface: 99.611

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.