MMsINC Database Search


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MMsINC code: MMs00545284

Type: Neutral
Formula: C₂₀H₁₇Cl₂N₃O₂

SMILES:

Clc1cc(Cl)ccc1-c1oc(cc1)\C=N\NC(=O)CNc1cc(ccc1)C

InChI:

InChI=1/C20H17Cl2N3O2/c1-13-3-2-4-15(9-13)23-12-20(26)25-24-11-16-6-8-19(27-16)17-7-5-14(21)10-18(17)22/h2-11,23H,12H2,1H3,(H,25,26)/b24-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.759 kcal/mol

Physical Properties
Molecular Weight: 402.281 g/mol	logS: -7.4503	SlogP: 5.12402	Reactive groups: 0

Topological Properties
Globularity: 0.0123495	Sterimol/B1: 3.29744	Sterimol/B2: 3.57872	Sterimol/B3: 3.8195
Sterimol/B4: 7.78185	Sterimol/L: 21.2964

Surface and Volume Properties
Accessible surface: 693.862	Positive charged surface: 350.204	Negative charged surface: 343.658	Volume: 362.5
Hydrophobic surface: 579.443	Hydrophilic surface: 114.419

Pharmacophoric Properties
Hydrogen bond donors: 2	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.