MMsINC Database Search


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MMsINC code: MMs02785929

Type: Neutral
Formula: C₂₂H₁₆ClN₃O₂

SMILES:

ClCC(=O)Nc1ccc2n(cnc2c1C(=O)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H16ClN3O2/c23-13-19(27)25-17-11-12-18-21(20(17)22(28)15-7-3-1-4-8-15)24-14-26(18)16-9-5-2-6-10-16/h1-12,14H,13H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.636 kcal/mol

Physical Properties
Molecular Weight: 389.842 g/mol	logS: -6.56263	SlogP: 4.4338	Reactive groups: 1

Topological Properties
Globularity: 0.102633	Sterimol/B1: 2.2309	Sterimol/B2: 2.93787	Sterimol/B3: 5.81571
Sterimol/B4: 9.76357	Sterimol/L: 15.9849

Surface and Volume Properties
Accessible surface: 634.487	Positive charged surface: 322.801	Negative charged surface: 311.686	Volume: 358.625
Hydrophobic surface: 485.737	Hydrophilic surface: 148.75

Pharmacophoric Properties
Hydrogen bond donors: 1	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.