MMsINC Database Search


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MMsINC code: MMs00655867

Type: Neutral
Formula: C₂₁H₁₅Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H15Cl2N3O/c1-12-6-7-13(20-24-17-4-2-3-5-18(17)25-20)10-19(12)26-21(27)15-9-8-14(22)11-16(15)23/h2-11H,1H3,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2086 kcal/mol

Physical Properties
Molecular Weight: 396.277 g/mol	logS: -8.08928	SlogP: 6.09742	Reactive groups: 0

Topological Properties
Globularity: 0.0105967	Sterimol/B1: 2.38421	Sterimol/B2: 2.8148	Sterimol/B3: 3.1765
Sterimol/B4: 9.2466	Sterimol/L: 18.9863

Surface and Volume Properties
Accessible surface: 641.777	Positive charged surface: 294.877	Negative charged surface: 346.9	Volume: 351.25
Hydrophobic surface: 586.296	Hydrophilic surface: 55.481

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.