MMsINC Database Search


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MMsINC code: MMs01177294

Type: Neutral
Formula: C₂₂H₂₁ClN₄O₂

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)N1CCN(CC1)C(=O)C)-c1ccccc1

InChI:

InChI=1/C22H21ClN4O2/c1-16(28)25-11-13-26(14-12-25)22(29)21-15-19(17-7-3-2-4-8-17)24-27(21)20-10-6-5-9-18(20)23/h2-10,15H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.862 kcal/mol

Physical Properties
Molecular Weight: 408.889 g/mol	logS: -5.0841	SlogP: 3.497	Reactive groups: 0

Topological Properties
Globularity: 0.0633674	Sterimol/B1: 2.51309	Sterimol/B2: 4.36547	Sterimol/B3: 4.40522
Sterimol/B4: 10.4284	Sterimol/L: 15.5913

Surface and Volume Properties
Accessible surface: 654.6	Positive charged surface: 369.856	Negative charged surface: 284.744	Volume: 377.5
Hydrophobic surface: 578.268	Hydrophilic surface: 76.332

Pharmacophoric Properties
Hydrogen bond donors: 0	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.