MMsINC Database Search


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MMsINC code: MMs00698453

Type: Neutral
Formula: C₂₂H₁₈ClN₃

SMILES:

Clc1ccc(cc1)-c1nc(Nc2cccc(C)c2C)c2c(n1)cccc2

InChI:

InChI=1/C22H18ClN3/c1-14-6-5-9-19(15(14)2)24-22-18-7-3-4-8-20(18)25-21(26-22)16-10-12-17(23)13-11-16/h3-13H,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.402 kcal/mol

Physical Properties
Molecular Weight: 359.86 g/mol	logS: -8.12034	SlogP: 6.31064	Reactive groups: 0

Topological Properties
Globularity: 0.0274543	Sterimol/B1: 2.48107	Sterimol/B2: 3.49173	Sterimol/B3: 6.22499
Sterimol/B4: 8.43737	Sterimol/L: 14.8852

Surface and Volume Properties
Accessible surface: 598.553	Positive charged surface: 292.92	Negative charged surface: 295.411	Volume: 345.875
Hydrophobic surface: 565.347	Hydrophilic surface: 33.206

Pharmacophoric Properties
Hydrogen bond donors: 1	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.