MMsINC Database Search


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MMsINC code: MMs02529519

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)=104.468 kcal/mol

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

Topological Properties
Globularity: 0.0556272	Sterimol/B1: 2.11719	Sterimol/B2: 3.03846	Sterimol/B3: 4.10727
Sterimol/B4: 8.4539	Sterimol/L: 15.9536

Surface and Volume Properties
Accessible surface: 562.971	Positive charged surface: 378.592	Negative charged surface: 173.226	Volume: 306.375
Hydrophobic surface: 407.573	Hydrophilic surface: 155.398

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.