MMsINC Database Search


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MMsINC code: MMs01016321

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O(Cc1nc2c(n1C)cccc2)c1ccccc1CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9247 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.50685	SlogP: 4.50637	Reactive groups: 0

Topological Properties
Globularity: 0.101571	Sterimol/B1: 2.27908	Sterimol/B2: 2.76158	Sterimol/B3: 5.49897
Sterimol/B4: 7.74599	Sterimol/L: 15.4907

Surface and Volume Properties
Accessible surface: 548.023	Positive charged surface: 340.575	Negative charged surface: 207.448	Volume: 288.875
Hydrophobic surface: 473.405	Hydrophilic surface: 74.618

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.