MMsINC Database Search


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MMsINC code: MMs00164173

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(CC(O)Cn1c2c(nc1C(C)C)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C20H24N2O3/c1-14(2)20-21-18-6-4-5-7-19(18)22(20)12-15(23)13-25-17-10-8-16(24-3)9-11-17/h4-11,14-15,23H,12-13H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5033 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -3.78698	SlogP: 3.8746	Reactive groups: 0

Topological Properties
Globularity: 0.0695889	Sterimol/B1: 2.4763	Sterimol/B2: 2.5453	Sterimol/B3: 5.65173
Sterimol/B4: 9.21516	Sterimol/L: 18.4749

Surface and Volume Properties
Accessible surface: 623.49	Positive charged surface: 416.593	Negative charged surface: 206.897	Volume: 343.375
Hydrophobic surface: 528.195	Hydrophilic surface: 95.295

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.