MMsINC Database Search


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MMsINC code: MMs00175460

Type: Neutral
Formula: C₂₁H₂₇N₃O₄

SMILES:

O(CC(O)Cn1nc(cc1C)C)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C21H27N3O4/c1-6-27-21(26)20-15(4)23(5)19-8-7-17(10-18(19)20)28-12-16(25)11-24-14(3)9-13(2)22-24/h7-10,16,25H,6,11-12H2,1-5H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2569 kcal/mol

Physical Properties
Molecular Weight: 385.464 g/mol	logS: -3.19013	SlogP: 3.54226	Reactive groups: 0

Topological Properties
Globularity: 0.0473154	Sterimol/B1: 2.44543	Sterimol/B2: 3.26356	Sterimol/B3: 4.8587
Sterimol/B4: 10.2706	Sterimol/L: 18.8812

Surface and Volume Properties
Accessible surface: 718.095	Positive charged surface: 478.234	Negative charged surface: 234.161	Volume: 385.125
Hydrophobic surface: 602.326	Hydrophilic surface: 115.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.