MMsINC Database Search


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MMsINC code: MMs00404575

Type: Neutral
Formula: C₂₃H₂₂ClN₃O

SMILES:

Clc1ccc(cc1)C(=O)Nc1ccccc1N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C23H22ClN3O/c24-19-12-10-18(11-13-19)23(28)25-21-8-4-5-9-22(21)27-16-14-26(15-17-27)20-6-2-1-3-7-20/h1-13H,14-17H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=225.859 kcal/mol

Physical Properties
Molecular Weight: 391.902 g/mol	logS: -5.88716	SlogP: 4.9189	Reactive groups: 0

Topological Properties
Globularity: 0.0880967	Sterimol/B1: 3.49939	Sterimol/B2: 3.7626	Sterimol/B3: 5.96776
Sterimol/B4: 9.15984	Sterimol/L: 15.8941

Surface and Volume Properties
Accessible surface: 659.91	Positive charged surface: 361.33	Negative charged surface: 298.58	Volume: 375.875
Hydrophobic surface: 605.989	Hydrophilic surface: 53.921

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.