MMsINC Database Search


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MMsINC code: MMs00165991

Type: Neutral
Formula: C₂₁H₁₄Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1ccc(cc1C)-c1oc2c(n1)cccc2

InChI:

InChI=1/C21H14Cl2N2O2/c1-12-10-13(21-25-18-4-2-3-5-19(18)27-21)6-9-17(12)24-20(26)15-8-7-14(22)11-16(15)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)=101.278 kcal/mol

Physical Properties
Molecular Weight: 397.261 g/mol	logS: -8.29959	SlogP: 6.36232	Reactive groups: 0

Topological Properties
Globularity: 0.00643109	Sterimol/B1: 2.10736	Sterimol/B2: 2.74843	Sterimol/B3: 2.8443
Sterimol/B4: 7.94142	Sterimol/L: 21.3532

Surface and Volume Properties
Accessible surface: 634.338	Positive charged surface: 291.117	Negative charged surface: 343.221	Volume: 347.375
Hydrophobic surface: 576.888	Hydrophilic surface: 57.45

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.