MMsINC Database Search


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MMsINC code: MMs00176430

Type: Neutral
Formula: C₂₀H₂₀Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1NC(=O)\C=C/1\N(C)C(Cc2c\1cccc2)(C)C

InChI:

InChI=1/C20H20Cl2N2O/c1-20(2)12-13-6-4-5-7-15(13)18(24(20)3)11-19(25)23-17-9-8-14(21)10-16(17)22/h4-11H,12H2,1-3H3,(H,23,25)/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.689 kcal/mol

Physical Properties
Molecular Weight: 375.299 g/mol	logS: -6.131	SlogP: 5.23947	Reactive groups: 0

Topological Properties
Globularity: 0.0716887	Sterimol/B1: 2.13809	Sterimol/B2: 3.51762	Sterimol/B3: 3.98872
Sterimol/B4: 8.66477	Sterimol/L: 17.156

Surface and Volume Properties
Accessible surface: 596.741	Positive charged surface: 301.84	Negative charged surface: 294.901	Volume: 344.75
Hydrophobic surface: 550.062	Hydrophilic surface: 46.679

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