MMsINC Database Search


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MMsINC code: MMs03183163

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O(C)c1ccc(cc1)\C=N\CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H18N2O/c1-21-16-8-6-14(7-9-16)12-19-11-10-15-13-20-18-5-3-2-4-17(15)18/h2-9,12-13,20H,10-11H2,1H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3299 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.65541	SlogP: 3.83807	Reactive groups: 0

Topological Properties
Globularity: 0.0181082	Sterimol/B1: 2.40274	Sterimol/B2: 3.59134	Sterimol/B3: 4.18076
Sterimol/B4: 5.23811	Sterimol/L: 18.7769

Surface and Volume Properties
Accessible surface: 567.298	Positive charged surface: 379.183	Negative charged surface: 183.681	Volume: 290.375
Hydrophobic surface: 490.926	Hydrophilic surface: 76.372

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.