MMsINC Database Search


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MMsINC code: MMs00473210

Type: Neutral
Formula: C₂₀H₁₈Cl₂N₂O

SMILES:

Clc1cccc(Cl)c1\C=C\C12NC(=O)CN1c1c(cccc1)C2(C)C

InChI:

InChI=1/C20H18Cl2N2O/c1-19(2)14-6-3-4-9-17(14)24-12-18(25)23-20(19,24)11-10-13-15(21)7-5-8-16(13)22/h3-11H,12H2,1-2H3,(H,23,25)/b11-10+/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.924 kcal/mol

Physical Properties
Molecular Weight: 373.283 g/mol	logS: -6.01937	SlogP: 4.6305	Reactive groups: 0

Topological Properties
Globularity: 0.214394	Sterimol/B1: 3.53361	Sterimol/B2: 3.66287	Sterimol/B3: 5.52393
Sterimol/B4: 7.18949	Sterimol/L: 13.171

Surface and Volume Properties
Accessible surface: 559.679	Positive charged surface: 283.195	Negative charged surface: 276.484	Volume: 335.375
Hydrophobic surface: 457.988	Hydrophilic surface: 101.691

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.