MMsINC Database Search


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MMsINC code: MMs01198060

Type: Neutral
Formula: C₂₁H₂₉N₃O₄

SMILES:

O=C1NC(C(C(OC(C)C)=O)=C(N1C)C)c1ccc(NC(=O)C(C)(C)C)cc1

InChI:

InChI=1/C21H29N3O4/c1-12(2)28-18(25)16-13(3)24(7)20(27)23-17(16)14-8-10-15(11-9-14)22-19(26)21(4,5)6/h8-12,17H,1-7H3,(H,22,26)(H,23,27)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1902 kcal/mol

Physical Properties
Molecular Weight: 387.48 g/mol	logS: -3.88075	SlogP: 3.6884	Reactive groups: 0

Topological Properties
Globularity: 0.100846	Sterimol/B1: 2.31884	Sterimol/B2: 5.09196	Sterimol/B3: 5.5372
Sterimol/B4: 7.65725	Sterimol/L: 16.0781

Surface and Volume Properties
Accessible surface: 647.743	Positive charged surface: 442.92	Negative charged surface: 204.823	Volume: 384.75
Hydrophobic surface: 459.087	Hydrophilic surface: 188.656

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.