MMsINC Database Search


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MMsINC code: MMs00198238

Type: Neutral
Formula: C₂₂H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCc1cccnc1

InChI:

InChI=1/C22H16ClN3O/c23-17-9-7-16(8-10-17)21-12-19(18-5-1-2-6-20(18)26-21)22(27)25-14-15-4-3-11-24-13-15/h1-13H,14H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8836 kcal/mol

Physical Properties
Molecular Weight: 373.843 g/mol	logS: -5.75878	SlogP: 5.1466	Reactive groups: 0

Topological Properties
Globularity: 0.0366455	Sterimol/B1: 2.56358	Sterimol/B2: 3.47819	Sterimol/B3: 3.73739
Sterimol/B4: 12.8595	Sterimol/L: 15.0489

Surface and Volume Properties
Accessible surface: 636.102	Positive charged surface: 331.669	Negative charged surface: 293.361	Volume: 348.25
Hydrophobic surface: 565.601	Hydrophilic surface: 70.501

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.