MMsINC Database Search


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MMsINC code: MMs00153734

Type: Neutral
Formula: C₂₁H₁₆Cl₂N₂O₂

SMILES:

Clc1cc(Cl)cc(\C=N\c2ccc(NC(=O)c3cc(ccc3)C)cc2)c1O

InChI:

InChI=1/C21H16Cl2N2O2/c1-13-3-2-4-14(9-13)21(27)25-18-7-5-17(6-8-18)24-12-15-10-16(22)11-19(23)20(15)26/h2-12,26H,1H3,(H,25,27)/b24-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.18 kcal/mol

Physical Properties
Molecular Weight: 399.277 g/mol	logS: -6.86016	SlogP: 6.01032	Reactive groups: 0

Topological Properties
Globularity: 0.0270533	Sterimol/B1: 2.78436	Sterimol/B2: 3.28061	Sterimol/B3: 4.75994
Sterimol/B4: 6.28054	Sterimol/L: 20.6561

Surface and Volume Properties
Accessible surface: 663.584	Positive charged surface: 312.243	Negative charged surface: 351.341	Volume: 357.75
Hydrophobic surface: 581.645	Hydrophilic surface: 81.939

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.