MMsINC Database Search


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MMsINC code: MMs01619030

Type: Neutral
Formula: C₂₁H₁₈Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1NC(=O)CN(C(=O)Cc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C21H18Cl2N2O2/c1-25(13-19(26)24-21-17(22)10-5-11-18(21)23)20(27)12-15-8-4-7-14-6-2-3-9-16(14)15/h2-11H,12-13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.195 kcal/mol

Physical Properties
Molecular Weight: 401.293 g/mol	logS: -6.82938	SlogP: 4.78617	Reactive groups: 0

Topological Properties
Globularity: 0.0866649	Sterimol/B1: 2.24274	Sterimol/B2: 2.49914	Sterimol/B3: 5.64553
Sterimol/B4: 8.93586	Sterimol/L: 16.0112

Surface and Volume Properties
Accessible surface: 633.449	Positive charged surface: 327.623	Negative charged surface: 297.431	Volume: 361.375
Hydrophobic surface: 581.505	Hydrophilic surface: 51.944

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.