MMsINC Database Search


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MMsINC code: MMs03588187

Type: Neutral
Formula: C₂₀H₁₈ClN₃O

SMILES:

Clc1cc(\C=C(\C#N)/c2[nH]c3c(n2)cccc3)c(OCCCC)cc1

InChI:

InChI=1/C20H18ClN3O/c1-2-3-10-25-19-9-8-16(21)12-14(19)11-15(13-22)20-23-17-6-4-5-7-18(17)24-20/h4-9,11-12H,2-3,10H2,1H3,(H,23,24)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2638 kcal/mol

Physical Properties
Molecular Weight: 351.837 g/mol	logS: -6.09951	SlogP: 5.45938	Reactive groups: 0

Topological Properties
Globularity: 0.120041	Sterimol/B1: 2.47025	Sterimol/B2: 5.79789	Sterimol/B3: 6.09247
Sterimol/B4: 6.15184	Sterimol/L: 17.2326

Surface and Volume Properties
Accessible surface: 618.587	Positive charged surface: 354.815	Negative charged surface: 263.772	Volume: 338.25
Hydrophobic surface: 497.259	Hydrophilic surface: 121.328

Pharmacophoric Properties
Hydrogen bond donors: 2	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.