MMsINC Database Search


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MMsINC code: MMs03166371

Type: Neutral
Formula: C₁₈H₂₇N₃O₄

SMILES:

O(CC(=O)N(CC(C)C)CC(=O)NCC(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C18H27N3O4/c1-13(2)10-21(18(24)12-25-4)11-17(23)19-9-16(22)20-15-7-5-14(3)6-8-15/h5-8,13H,9-12H2,1-4H3,(H,19,23)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.876 kcal/mol

Physical Properties
Molecular Weight: 349.431 g/mol	logS: -3.17343	SlogP: 1.18072	Reactive groups: 0

Topological Properties
Globularity: 0.0289757	Sterimol/B1: 2.67927	Sterimol/B2: 3.9173	Sterimol/B3: 4.43772
Sterimol/B4: 6.13091	Sterimol/L: 20.3638

Surface and Volume Properties
Accessible surface: 672.466	Positive charged surface: 470.993	Negative charged surface: 201.473	Volume: 350.625
Hydrophobic surface: 502.046	Hydrophilic surface: 170.42

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.