MMsINC Database Search


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MMsINC code: MMs00240964

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

O=C(C)c1cc(NC(=O)N2CCCC2C(=O)NC(C)(C)C)ccc1

InChI:

InChI=1/C18H25N3O3/c1-12(22)13-7-5-8-14(11-13)19-17(24)21-10-6-9-15(21)16(23)20-18(2,3)4/h5,7-8,11,15H,6,9-10H2,1-4H3,(H,19,24)(H,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7083 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -3.34105	SlogP: 2.8002	Reactive groups: 0

Topological Properties
Globularity: 0.0915498	Sterimol/B1: 2.74755	Sterimol/B2: 2.76857	Sterimol/B3: 4.59482
Sterimol/B4: 8.57863	Sterimol/L: 14.8802

Surface and Volume Properties
Accessible surface: 610.618	Positive charged surface: 416.411	Negative charged surface: 194.208	Volume: 330.25
Hydrophobic surface: 481.563	Hydrophilic surface: 129.055

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.