MMsINC Database Search


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MMsINC code: MMs00844850

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C(O)Cc1nc2c(n1C)cccc2

InChI:

InChI=1/C18H20N2O3/c1-20-14-7-5-4-6-13(14)19-18(20)11-15(21)12-8-9-16(22-2)17(10-12)23-3/h4-10,15,21H,11H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0748 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.23156	SlogP: 3.32127	Reactive groups: 0

Topological Properties
Globularity: 0.0215127	Sterimol/B1: 2.07453	Sterimol/B2: 2.72701	Sterimol/B3: 3.38605
Sterimol/B4: 8.10636	Sterimol/L: 17.8685

Surface and Volume Properties
Accessible surface: 570.435	Positive charged surface: 411.634	Negative charged surface: 158.802	Volume: 308.75
Hydrophobic surface: 504.649	Hydrophilic surface: 65.786

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.