MMsINC Database Search


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MMsINC code: MMs02362016

Type: Neutral
Formula: C₂₀H₁₈Cl₂N₄O

SMILES:

Clc1nc(nc(CCc2ccc(NC(=O)C)cc2)c1-c1ccc(Cl)cc1)N

InChI:

InChI=1/C20H18Cl2N4O/c1-12(27)24-16-9-2-13(3-10-16)4-11-17-18(19(22)26-20(23)25-17)14-5-7-15(21)8-6-14/h2-3,5-10H,4,11H2,1H3,(H,24,27)(H2,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6898 kcal/mol

Physical Properties
Molecular Weight: 401.297 g/mol	logS: -7.04335	SlogP: 4.77614	Reactive groups: 0

Topological Properties
Globularity: 0.0477638	Sterimol/B1: 3.51346	Sterimol/B2: 3.6678	Sterimol/B3: 6.05965
Sterimol/B4: 7.75631	Sterimol/L: 17.7705

Surface and Volume Properties
Accessible surface: 646.96	Positive charged surface: 335.339	Negative charged surface: 310.486	Volume: 360.875
Hydrophobic surface: 483.735	Hydrophilic surface: 163.225

Pharmacophoric Properties
Hydrogen bond donors: 2	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.