MMsINC Database Search


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MMsINC code: MMs01160533

Type: Neutral
Formula: C₂₂H₂₄ClN₃O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)N(CC)CC)-c1cc(C)c(cc1)C

InChI:

InChI=1/C22H24ClN3O/c1-5-25(6-2)22(27)21-14-19(17-12-11-15(3)16(4)13-17)24-26(21)20-10-8-7-9-18(20)23/h7-14H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.805 kcal/mol

Physical Properties
Molecular Weight: 381.907 g/mol	logS: -6.46358	SlogP: 5.29154	Reactive groups: 0

Topological Properties
Globularity: 0.052483	Sterimol/B1: 2.08737	Sterimol/B2: 2.81039	Sterimol/B3: 4.64449
Sterimol/B4: 9.95687	Sterimol/L: 15.9278

Surface and Volume Properties
Accessible surface: 641.586	Positive charged surface: 370.512	Negative charged surface: 271.075	Volume: 375.875
Hydrophobic surface: 572.384	Hydrophilic surface: 69.202

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.