MMsINC Database Search


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MMsINC code: MMs00891701

Type: Neutral
Formula: C₂₀H₁₇Cl₂N₃O

SMILES:

Clc1ccccc1CN(Cc1cccnc1)C(=O)Nc1ccc(Cl)cc1

InChI:

InChI=1/C20H17Cl2N3O/c21-17-7-9-18(10-8-17)24-20(26)25(13-15-4-3-11-23-12-15)14-16-5-1-2-6-19(16)22/h1-12H,13-14H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1681 kcal/mol

Physical Properties
Molecular Weight: 386.282 g/mol	logS: -5.06844	SlogP: 6.1555	Reactive groups: 0

Topological Properties
Globularity: 0.0799867	Sterimol/B1: 3.02256	Sterimol/B2: 3.2959	Sterimol/B3: 3.62913
Sterimol/B4: 10.6859	Sterimol/L: 14.8837

Surface and Volume Properties
Accessible surface: 592.518	Positive charged surface: 313.88	Negative charged surface: 278.638	Volume: 345.375
Hydrophobic surface: 541.919	Hydrophilic surface: 50.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.