MMsINC Database Search


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MMsINC code: MMs00850153

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O1c2c(C3NC(=O)N(C1(C3)C)c1cc(OC)ccc1)cccc2

InChI:

InChI=1/C18H18N2O3/c1-18-11-15(14-8-3-4-9-16(14)23-18)19-17(21)20(18)12-6-5-7-13(10-12)22-2/h3-10,15H,11H2,1-2H3,(H,19,21)/t15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7237 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.07348	SlogP: 3.5603	Reactive groups: 0

Topological Properties
Globularity: 0.136091	Sterimol/B1: 2.39852	Sterimol/B2: 2.68394	Sterimol/B3: 6.25674
Sterimol/B4: 7.12878	Sterimol/L: 13.6249

Surface and Volume Properties
Accessible surface: 520.909	Positive charged surface: 342.964	Negative charged surface: 177.944	Volume: 294.125
Hydrophobic surface: 431.468	Hydrophilic surface: 89.441

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.