MMsINC Database Search


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MMsINC code: MMs00283857

Type: Neutral
Formula: C₂₁H₁₄Cl₂N₂O₂

SMILES:

Clc1ccc(Cl)cc1C(=O)Nc1ccc(cc1)-c1oc2cc(ccc2n1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0576 kcal/mol

Physical Properties
Molecular Weight: 397.261 g/mol	logS: -8.61304	SlogP: 6.36232	Reactive groups: 0

Topological Properties
Globularity: 0.00797367	Sterimol/B1: 2.95046	Sterimol/B2: 3.36844	Sterimol/B3: 3.87734
Sterimol/B4: 5.48706	Sterimol/L: 21.2244

Surface and Volume Properties
Accessible surface: 649.691	Positive charged surface: 299.788	Negative charged surface: 349.903	Volume: 347.375
Hydrophobic surface: 584.147	Hydrophilic surface: 65.544

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.