MMsINC Database Search


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MMsINC code: MMs02154786

Type: Neutral
Formula: C₂₀H₁₈Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(c1)-c1cc(NC(=O)C(C)(C)C)ccc1

InChI:

InChI=1/C20H18Cl2N2O2/c1-20(2,3)19(25)23-13-7-4-6-12(10-13)17-11-16(24-26-17)18-14(21)8-5-9-15(18)22/h4-11H,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.105 kcal/mol

Physical Properties
Molecular Weight: 389.282 g/mol	logS: -7.10493	SlogP: 6.3	Reactive groups: 0

Topological Properties
Globularity: 0.0330375	Sterimol/B1: 2.46438	Sterimol/B2: 3.048	Sterimol/B3: 4.11484
Sterimol/B4: 8.28508	Sterimol/L: 18.8346

Surface and Volume Properties
Accessible surface: 637.145	Positive charged surface: 306.094	Negative charged surface: 331.05	Volume: 352.5
Hydrophobic surface: 540.567	Hydrophilic surface: 96.578

Pharmacophoric Properties
Hydrogen bond donors: 1	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.