MMsINC Database Search


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MMsINC code: MMs01205609

Type: Neutral
Formula: C₂₂H₁₈ClN₃

SMILES:

Clc1ccc(cc1)-c1nc(NC(C)c2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C22H18ClN3/c1-15(16-7-3-2-4-8-16)24-22-19-9-5-6-10-20(19)25-21(26-22)17-11-13-18(23)14-12-17/h2-15H,1H3,(H,24,25,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6325 kcal/mol

Physical Properties
Molecular Weight: 359.86 g/mol	logS: -7.7572	SlogP: 6.2188	Reactive groups: 0

Topological Properties
Globularity: 0.0532495	Sterimol/B1: 2.10666	Sterimol/B2: 5.08688	Sterimol/B3: 5.15056
Sterimol/B4: 8.58806	Sterimol/L: 16.5151

Surface and Volume Properties
Accessible surface: 628.786	Positive charged surface: 302.966	Negative charged surface: 315.243	Volume: 348.25
Hydrophobic surface: 577.378	Hydrophilic surface: 51.408

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.