MMsINC Database Search


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MMsINC code: MMs01548928

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)N2CCCCC2CC)=O)c1C

InChI:

InChI=1/C20H24N2O4/c1-3-16-11-7-8-12-22(16)17(23)13-25-20(24)18-14(2)26-21-19(18)15-9-5-4-6-10-15/h4-6,9-10,16H,3,7-8,11-13H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.137 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.47124	SlogP: 3.59792	Reactive groups: 0

Topological Properties
Globularity: 0.138215	Sterimol/B1: 2.52342	Sterimol/B2: 5.53879	Sterimol/B3: 6.95756
Sterimol/B4: 7.23292	Sterimol/L: 14.8692

Surface and Volume Properties
Accessible surface: 637.701	Positive charged surface: 390.735	Negative charged surface: 246.965	Volume: 348.375
Hydrophobic surface: 536.62	Hydrophilic surface: 101.081

Pharmacophoric Properties
Hydrogen bond donors: 0	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.