MMsINC Database Search


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MMsINC code: MMs00703616

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C1N(C(=Nc2c1cccc2)CCCC)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8742 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -5.14889	SlogP: 4.5672	Reactive groups: 0

Topological Properties
Globularity: 0.0954546	Sterimol/B1: 1.969	Sterimol/B2: 3.56741	Sterimol/B3: 3.68294
Sterimol/B4: 10.1676	Sterimol/L: 12.816

Surface and Volume Properties
Accessible surface: 536.469	Positive charged surface: 338.941	Negative charged surface: 197.529	Volume: 283.75
Hydrophobic surface: 474.428	Hydrophilic surface: 62.041

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.