MMsINC Database Search


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MMsINC code: MMs01788396

Type: Neutral
Formula: C₂₀H₁₅Cl₂N₃O

SMILES:

Clc1cc(ccc1Cl)CNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)C

InChI:

InChI=1/C20H15Cl2N3O/c1-11-19-14(13-4-2-3-5-17(13)25-19)9-18(24-11)20(26)23-10-12-6-7-15(21)16(22)8-12/h2-9,25H,10H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0908 kcal/mol

Physical Properties
Molecular Weight: 384.266 g/mol	logS: -6.11224	SlogP: 5.52772	Reactive groups: 0

Topological Properties
Globularity: 0.0344668	Sterimol/B1: 1.98021	Sterimol/B2: 3.63716	Sterimol/B3: 4.72362
Sterimol/B4: 7.43772	Sterimol/L: 19.7394

Surface and Volume Properties
Accessible surface: 637.088	Positive charged surface: 295.775	Negative charged surface: 329.344	Volume: 340.375
Hydrophobic surface: 557.647	Hydrophilic surface: 79.441

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.