MMsINC Database Search


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MMsINC code: MMs02102830

Type: Neutral
Formula: C₂₂H₁₆ClN₃O₂

SMILES:

Clc1ccc(NC(=O)C=2c3c(cccc3)C(=O)N(C=2)Cc2cccnc2)cc1

InChI:

InChI=1/C22H16ClN3O2/c23-16-7-9-17(10-8-16)25-21(27)20-14-26(13-15-4-3-11-24-12-15)22(28)19-6-2-1-5-18(19)20/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)=109.105 kcal/mol

Physical Properties
Molecular Weight: 389.842 g/mol	logS: -5.07006	SlogP: 4.637	Reactive groups: 0

Topological Properties
Globularity: 0.0885238	Sterimol/B1: 2.55154	Sterimol/B2: 3.59257	Sterimol/B3: 4.18242
Sterimol/B4: 10.0387	Sterimol/L: 17.1277

Surface and Volume Properties
Accessible surface: 622.018	Positive charged surface: 333.647	Negative charged surface: 288.371	Volume: 355.875
Hydrophobic surface: 544.944	Hydrophilic surface: 77.074

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.