MMsINC Database Search


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MMsINC code: MMs03526384

Type: Neutral
Formula: C₂₀H₂₁Cl₂N₃O₃

SMILES:

Clc1cc(NC(=O)COc2ccccc2Cl)ccc1N1CCN(CC1)C(=O)C

InChI:

InChI=1/C20H21Cl2N3O3/c1-14(26)24-8-10-25(11-9-24)18-7-6-15(12-17(18)22)23-20(27)13-28-19-5-3-2-4-16(19)21/h2-7,12H,8-11,13H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.146 kcal/mol

Physical Properties
Molecular Weight: 422.312 g/mol	logS: -5.05046	SlogP: 3.6794	Reactive groups: 0

Topological Properties
Globularity: 0.0318136	Sterimol/B1: 2.25935	Sterimol/B2: 3.8196	Sterimol/B3: 5.02172
Sterimol/B4: 7.01942	Sterimol/L: 21.4585

Surface and Volume Properties
Accessible surface: 681.04	Positive charged surface: 383.97	Negative charged surface: 297.07	Volume: 377.75
Hydrophobic surface: 583.722	Hydrophilic surface: 97.318

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.