MMsINC Database Search


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MMsINC code: MMs00140014

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O(C)c1ccc(cc1)Cc1nc2c(n1CC=C)cccc2

InChI:

InChI=1/C18H18N2O/c1-3-12-20-17-7-5-4-6-16(17)19-18(20)13-14-8-10-15(21-2)11-9-14/h3-11H,1,12-13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2822 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.87995	SlogP: 4.08807	Reactive groups: 0

Topological Properties
Globularity: 0.147756	Sterimol/B1: 2.14392	Sterimol/B2: 4.25772	Sterimol/B3: 5.77779
Sterimol/B4: 6.29881	Sterimol/L: 14.8696

Surface and Volume Properties
Accessible surface: 527.585	Positive charged surface: 334.487	Negative charged surface: 193.098	Volume: 287.875
Hydrophobic surface: 446.637	Hydrophilic surface: 80.948

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.