MMsINC Database Search


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MMsINC code: MMs00534825

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₂O₂

SMILES:

Clc1c(OCCNC(=O)c2nc3c(cc2)cccc3)cccc1Cl

InChI:

InChI=1/C18H14Cl2N2O2/c19-13-5-3-7-16(17(13)20)24-11-10-21-18(23)15-9-8-12-4-1-2-6-14(12)22-15/h1-9H,10-11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5655 kcal/mol

Physical Properties
Molecular Weight: 361.228 g/mol	logS: -5.58577	SlogP: 4.3504	Reactive groups: 0

Topological Properties
Globularity: 0.0474793	Sterimol/B1: 3.00949	Sterimol/B2: 3.03405	Sterimol/B3: 5.01093
Sterimol/B4: 7.4852	Sterimol/L: 16.3939

Surface and Volume Properties
Accessible surface: 610.77	Positive charged surface: 294.212	Negative charged surface: 311.022	Volume: 316.125
Hydrophobic surface: 547.543	Hydrophilic surface: 63.227

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.