MMsINC Database Search


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MMsINC code: MMs01693402

Type: Neutral
Formula: C₂₁H₁₇Cl₂N₃O₂

SMILES:

Clc1cc(cnc1Cl)C(=O)Nc1ccccc1C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C21H17Cl2N3O2/c1-13(14-7-3-2-4-8-14)25-21(28)16-9-5-6-10-18(16)26-20(27)15-11-17(22)19(23)24-12-15/h2-13H,1H3,(H,25,28)(H,26,27)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.904 kcal/mol

Physical Properties
Molecular Weight: 414.292 g/mol	logS: -6.11781	SlogP: 5.2272	Reactive groups: 0

Topological Properties
Globularity: 0.0458228	Sterimol/B1: 2.1704	Sterimol/B2: 4.89638	Sterimol/B3: 4.93653
Sterimol/B4: 8.2767	Sterimol/L: 18.9953

Surface and Volume Properties
Accessible surface: 663.019	Positive charged surface: 310.943	Negative charged surface: 352.076	Volume: 368.25
Hydrophobic surface: 565.772	Hydrophilic surface: 97.247

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.