MMsINC Database Search


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MMsINC code: MMs02529518

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O1CC(O)C(O)C(O)C1n1c2c(cc3nc(cc(c3c2)C)C)cc1

InChI:

InChI=1/C18H20N2O4/c1-9-5-10(2)19-13-6-11-3-4-20(14(11)7-12(9)13)18-17(23)16(22)15(21)8-24-18/h3-7,15-18,21-23H,8H2,1-2H3/t15-,16-,17+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.698 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -2.50923	SlogP: 1.51334	Reactive groups: 0

Topological Properties
Globularity: 0.050436	Sterimol/B1: 2.23993	Sterimol/B2: 3.0694	Sterimol/B3: 4.25503
Sterimol/B4: 8.56667	Sterimol/L: 16.5769

Surface and Volume Properties
Accessible surface: 560.136	Positive charged surface: 370.262	Negative charged surface: 178.721	Volume: 305.375
Hydrophobic surface: 402.73	Hydrophilic surface: 157.406

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.