MMsINC Database Search


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MMsINC code: MMs00506717

Type: Neutral
Formula: C₂₃H₁₈ClN₃O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccc(cc1)Cc1ccncc1

InChI:

InChI=1/C23H18ClN3O2/c1-15-21(22(27-29-15)19-4-2-3-5-20(19)24)23(28)26-18-8-6-16(7-9-18)14-17-10-12-25-13-11-17/h2-13H,14H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.12 kcal/mol

Physical Properties
Molecular Weight: 403.869 g/mol	logS: -6.30232	SlogP: 5.54149	Reactive groups: 0

Topological Properties
Globularity: 0.0784468	Sterimol/B1: 2.33667	Sterimol/B2: 3.97128	Sterimol/B3: 4.17921
Sterimol/B4: 10.0811	Sterimol/L: 16.8426

Surface and Volume Properties
Accessible surface: 667.546	Positive charged surface: 369.579	Negative charged surface: 297.967	Volume: 374.75
Hydrophobic surface: 601.911	Hydrophilic surface: 65.635

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.