MMsINC Database Search


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MMsINC code: MMs00855247

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O(C)c1ccc(cc1)-c1nc2c(n1CC(C)=C)cccc2

InChI:

InChI=1/C18H18N2O/c1-13(2)12-20-17-7-5-4-6-16(17)19-18(20)14-8-10-15(21-3)11-9-14/h4-11H,1,12H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4004 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.94781	SlogP: 4.5544	Reactive groups: 0

Topological Properties
Globularity: 0.0855638	Sterimol/B1: 2.46777	Sterimol/B2: 2.59319	Sterimol/B3: 4.06948
Sterimol/B4: 7.92544	Sterimol/L: 15.7622

Surface and Volume Properties
Accessible surface: 524.146	Positive charged surface: 329.453	Negative charged surface: 194.692	Volume: 286.75
Hydrophobic surface: 451.812	Hydrophilic surface: 72.334

Pharmacophoric Properties
Hydrogen bond donors: 0	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.