MMsINC Database Search


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MMsINC code: MMs00170218

Type: Neutral
Formula: C₂₀H₁₈Cl₂N₂O₂

SMILES:

Clc1cc(C(NC(=O)CCC)c2ccc(Cl)cc2)c(O)c2ncccc12

InChI:

InChI=1/C20H18Cl2N2O2/c1-2-4-17(25)24-18(12-6-8-13(21)9-7-12)15-11-16(22)14-5-3-10-23-19(14)20(15)26/h3,5-11,18,26H,2,4H2,1H3,(H,24,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4387 kcal/mol

Physical Properties
Molecular Weight: 389.282 g/mol	logS: -5.71843	SlogP: 5.3484	Reactive groups: 0

Topological Properties
Globularity: 0.139614	Sterimol/B1: 2.52602	Sterimol/B2: 4.14152	Sterimol/B3: 5.03216
Sterimol/B4: 10.145	Sterimol/L: 16.6953

Surface and Volume Properties
Accessible surface: 637.29	Positive charged surface: 337.759	Negative charged surface: 294.323	Volume: 348.375
Hydrophobic surface: 531.262	Hydrophilic surface: 106.028

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.