MMsINC Database Search


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MMsINC code: MMs02698347

Type: Neutral
Formula: C₂₁H₁₈ClN₃

SMILES:

Clc1ccccc1/C(=C\c1cc(n(c1C)-c1nccc(c1)C)C)/C#N

InChI:

InChI=1/C21H18ClN3/c1-14-8-9-24-21(10-14)25-15(2)11-17(16(25)3)12-18(13-23)19-6-4-5-7-20(19)22/h4-12H,1-3H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.735 kcal/mol

Physical Properties
Molecular Weight: 347.849 g/mol	logS: -5.06832	SlogP: 5.51514	Reactive groups: 0

Topological Properties
Globularity: 0.100623	Sterimol/B1: 2.53292	Sterimol/B2: 3.47968	Sterimol/B3: 5.43961
Sterimol/B4: 6.44484	Sterimol/L: 15.1856

Surface and Volume Properties
Accessible surface: 586.849	Positive charged surface: 320.112	Negative charged surface: 266.737	Volume: 343.375
Hydrophobic surface: 497.89	Hydrophilic surface: 88.959

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.