MMsINC Database Search


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MMsINC code: MMs01325228

Type: Neutral
Formula: C₂₂H₂₁Cl₂N₃O

SMILES:

Clc1cc(NC(=O)Nc2ccc(N(C(C)C)c3ccccc3)cc2)ccc1Cl

InChI:

InChI=1/C22H21Cl2N3O/c1-15(2)27(18-6-4-3-5-7-18)19-11-8-16(9-12-19)25-22(28)26-17-10-13-20(23)21(24)14-17/h3-15H,1-2H3,(H2,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.137 kcal/mol

Physical Properties
Molecular Weight: 414.336 g/mol	logS: -7.12632	SlogP: 7.1839	Reactive groups: 0

Topological Properties
Globularity: 0.0568858	Sterimol/B1: 2.31718	Sterimol/B2: 2.49513	Sterimol/B3: 5.86817
Sterimol/B4: 8.17599	Sterimol/L: 19.0221

Surface and Volume Properties
Accessible surface: 676.129	Positive charged surface: 344.181	Negative charged surface: 331.948	Volume: 383
Hydrophobic surface: 582.001	Hydrophilic surface: 94.128

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