MMsINC Database Search


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MMsINC code: MMs01964107

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₂

SMILES:

Clc1ccccc1Cc1cc(C=2NC(=O)c3c(N=2)cccc3)c(O)cc1

InChI:

InChI=1/C21H15ClN2O2/c22-17-7-3-1-5-14(17)11-13-9-10-19(25)16(12-13)20-23-18-8-4-2-6-15(18)21(26)24-20/h1-10,12,25H,11H2,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7396 kcal/mol

Physical Properties
Molecular Weight: 362.816 g/mol	logS: -6.13462	SlogP: 4.45807	Reactive groups: 0

Topological Properties
Globularity: 0.0624154	Sterimol/B1: 2.60912	Sterimol/B2: 4.38783	Sterimol/B3: 4.99201
Sterimol/B4: 5.8648	Sterimol/L: 16.767

Surface and Volume Properties
Accessible surface: 581.01	Positive charged surface: 303.794	Negative charged surface: 277.216	Volume: 330.5
Hydrophobic surface: 480.536	Hydrophilic surface: 100.474

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.