MMsINC Database Search


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MMsINC code: MMs00585611

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=C(N\N=C\c1cc(ccc1)C)CCc1ccccc1

InChI:

InChI=1/C17H18N2O/c1-14-6-5-9-16(12-14)13-18-19-17(20)11-10-15-7-3-2-4-8-15/h2-9,12-13H,10-11H2,1H3,(H,19,20)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0448 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.95546	SlogP: 3.07789	Reactive groups: 0

Topological Properties
Globularity: 0.0281756	Sterimol/B1: 2.41425	Sterimol/B2: 3.61619	Sterimol/B3: 3.61862
Sterimol/B4: 5.67618	Sterimol/L: 19.4933

Surface and Volume Properties
Accessible surface: 561.997	Positive charged surface: 340.98	Negative charged surface: 221.017	Volume: 278.5
Hydrophobic surface: 480.204	Hydrophilic surface: 81.793

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.