MMsINC Database Search


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MMsINC code: MMs00263110

Type: Neutral
Formula: C₂₁H₁₄Cl₂N₂O₂

SMILES:

Clc1cc(Cl)cc(\C=N\c2cc(ccc2)-c2oc3cc(ccc3n2)C)c1O

InChI:

InChI=1/C21H14Cl2N2O2/c1-12-5-6-18-19(7-12)27-21(25-18)13-3-2-4-16(9-13)24-11-14-8-15(22)10-17(23)20(14)26/h2-11,26H,1H3/b24-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9127 kcal/mol

Physical Properties
Molecular Weight: 397.261 g/mol	logS: -8.20584	SlogP: 6.56622	Reactive groups: 0

Topological Properties
Globularity: 0.0177212	Sterimol/B1: 3.62624	Sterimol/B2: 3.92204	Sterimol/B3: 4.88726
Sterimol/B4: 6.43606	Sterimol/L: 20.5714

Surface and Volume Properties
Accessible surface: 660.556	Positive charged surface: 314.063	Negative charged surface: 346.493	Volume: 348.875
Hydrophobic surface: 577.254	Hydrophilic surface: 83.302

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.