MMsINC Database Search


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MMsINC code: MMs00366721

Type: Neutral
Formula: C₂₀H₁₈ClN₃O

SMILES:

Clc1cc(\C=C(\C#N)/c2[nH]c3c(n2)cc(cc3)C)c(OCCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8951 kcal/mol

Physical Properties
Molecular Weight: 351.837 g/mol	logS: -6.05821	SlogP: 5.3777	Reactive groups: 0

Topological Properties
Globularity: 0.12427	Sterimol/B1: 2.11573	Sterimol/B2: 3.89969	Sterimol/B3: 7.11633
Sterimol/B4: 8.13959	Sterimol/L: 16.0997

Surface and Volume Properties
Accessible surface: 618.186	Positive charged surface: 352.761	Negative charged surface: 265.426	Volume: 337.25
Hydrophobic surface: 498.789	Hydrophilic surface: 119.397

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.