MMsINC Database Search


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MMsINC code: MMs01710808

Type: Neutral
Formula: C₂₂H₂₇N₃O₄

SMILES:

o1cccc1C(=O)N1CCN(CC1)C(=O)CNC(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H27N3O4/c1-22(2,3)17-8-6-16(7-9-17)20(27)23-15-19(26)24-10-12-25(13-11-24)21(28)18-5-4-14-29-18/h4-9,14H,10-13,15H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.838 kcal/mol

Physical Properties
Molecular Weight: 397.475 g/mol	logS: -5.35206	SlogP: 2.2915	Reactive groups: 0

Topological Properties
Globularity: 0.0179772	Sterimol/B1: 2.33671	Sterimol/B2: 4.50958	Sterimol/B3: 4.72393
Sterimol/B4: 4.90367	Sterimol/L: 22.49

Surface and Volume Properties
Accessible surface: 692.052	Positive charged surface: 439.262	Negative charged surface: 252.79	Volume: 386.5
Hydrophobic surface: 528.24	Hydrophilic surface: 163.812

Pharmacophoric Properties
Hydrogen bond donors: 1	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.