MMsINC Database Search


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MMsINC code: MMs00665077

Type: Neutral
Formula: C₂₁H₁₆Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1Cn1c2c(nc1C(O)c1ccccc1)cccc2

InChI:

InChI=1/C21H16Cl2N2O/c22-16-11-10-15(17(23)12-16)13-25-19-9-5-4-8-18(19)24-21(25)20(26)14-6-2-1-3-7-14/h1-12,20,26H,13H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.594 kcal/mol

Physical Properties
Molecular Weight: 383.278 g/mol	logS: -6.30581	SlogP: 5.835	Reactive groups: 0

Topological Properties
Globularity: 0.213771	Sterimol/B1: 2.57842	Sterimol/B2: 3.83635	Sterimol/B3: 5.76307
Sterimol/B4: 8.64711	Sterimol/L: 13.3515

Surface and Volume Properties
Accessible surface: 570.773	Positive charged surface: 255.143	Negative charged surface: 315.63	Volume: 345.25
Hydrophobic surface: 504.135	Hydrophilic surface: 66.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.