MMsINC Database Search


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MMsINC code: MMs00350038

Type: Neutral
Formula: C₂₁H₁₆ClN₃O

SMILES:

Clc1ccccc1OCCCn1cc(c2c1cccc2)C=C(C#N)C#N

InChI:

InChI=1/C21H16ClN3O/c22-19-7-2-4-9-21(19)26-11-5-10-25-15-17(12-16(13-23)14-24)18-6-1-3-8-20(18)25/h1-4,6-9,12,15H,5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1807 kcal/mol

Physical Properties
Molecular Weight: 361.832 g/mol	logS: -5.59328	SlogP: 5.46077	Reactive groups: 0

Topological Properties
Globularity: 0.0597639	Sterimol/B1: 2.80057	Sterimol/B2: 3.73615	Sterimol/B3: 5.03629
Sterimol/B4: 9.31962	Sterimol/L: 18.332

Surface and Volume Properties
Accessible surface: 637.43	Positive charged surface: 310.019	Negative charged surface: 321.635	Volume: 344.875
Hydrophobic surface: 488.669	Hydrophilic surface: 148.761

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.