MMsINC Database Search


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MMsINC code: MMs02818183

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(C)c1cc2CCn3c(nc4c3cc(OC)cc4)-c2cc1OC

InChI:

InChI=1/C18H18N2O3/c1-21-12-4-5-14-15(9-12)20-7-6-11-8-16(22-2)17(23-3)10-13(11)18(20)19-14/h4-5,8-10H,6-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5919 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.71926	SlogP: 3.55157	Reactive groups: 0

Topological Properties
Globularity: 0.0146049	Sterimol/B1: 2.86496	Sterimol/B2: 2.98783	Sterimol/B3: 4.47144
Sterimol/B4: 5.96173	Sterimol/L: 17.8241

Surface and Volume Properties
Accessible surface: 560.027	Positive charged surface: 434.443	Negative charged surface: 125.584	Volume: 297
Hydrophobic surface: 511.483	Hydrophilic surface: 48.544

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.