MMsINC Database Search


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MMsINC code: MMs02170139

Type: Neutral
Formula: C₂₂H₂₃ClN₄O

SMILES:

Clc1cc2nccc(N3CCN(CC3)C(=O)c3ccc(N(C)C)cc3)c2cc1

InChI:

InChI=1/C22H23ClN4O/c1-25(2)18-6-3-16(4-7-18)22(28)27-13-11-26(12-14-27)21-9-10-24-20-15-17(23)5-8-19(20)21/h3-10,15H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.794 kcal/mol

Physical Properties
Molecular Weight: 394.906 g/mol	logS: -4.54585	SlogP: 3.9166	Reactive groups: 0

Topological Properties
Globularity: 0.099931	Sterimol/B1: 2.30681	Sterimol/B2: 4.01727	Sterimol/B3: 5.36818
Sterimol/B4: 7.06142	Sterimol/L: 19.6914

Surface and Volume Properties
Accessible surface: 658.719	Positive charged surface: 440.276	Negative charged surface: 214.535	Volume: 377.375
Hydrophobic surface: 593.26	Hydrophilic surface: 65.459

Pharmacophoric Properties
Hydrogen bond donors: 0	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.