MMsINC Database Search


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MMsINC code: MMs00097749

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

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

InChI:

InChI=1/C18H20N2O3/c1-13-19-17-5-3-4-6-18(17)20(13)11-14(21)12-23-16-9-7-15(22-2)8-10-16/h3-10,14,21H,11-12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5086 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.38344	SlogP: 3.05962	Reactive groups: 0

Topological Properties
Globularity: 0.0568118	Sterimol/B1: 2.27387	Sterimol/B2: 3.09515	Sterimol/B3: 4.50282
Sterimol/B4: 8.13735	Sterimol/L: 18.6882

Surface and Volume Properties
Accessible surface: 582.194	Positive charged surface: 375.497	Negative charged surface: 206.697	Volume: 307.375
Hydrophobic surface: 508.409	Hydrophilic surface: 73.785

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.