MMsINC Database Search


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MMsINC code: MMs03328750

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C1C(C#N)C(=N)C=2C(CCCCC=2)C1c1ccccc1

InChI:

InChI=1/C18H18N2O/c19-11-15-17(20)14-10-6-2-5-9-13(14)16(18(15)21)12-7-3-1-4-8-12/h1,3-4,7-8,10,13,15-16,20H,2,5-6,9H2/b20-17+/t13-,15+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2062 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.60238	SlogP: 3.62905	Reactive groups: 0

Topological Properties
Globularity: 0.244951	Sterimol/B1: 3.42716	Sterimol/B2: 3.75443	Sterimol/B3: 5.59801
Sterimol/B4: 6.30299	Sterimol/L: 12.591

Surface and Volume Properties
Accessible surface: 493.745	Positive charged surface: 281.964	Negative charged surface: 211.781	Volume: 279
Hydrophobic surface: 342.859	Hydrophilic surface: 150.886

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

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.