MMsINC Database Search


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MMsINC code: MMs00084774

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C(N\N=C(\C)/c1ccc(cc1)C)CCc1ccccc1

InChI:

InChI=1/C18H20N2O/c1-14-8-11-17(12-9-14)15(2)19-20-18(21)13-10-16-6-4-3-5-7-16/h3-9,11-12H,10,13H2,1-2H3,(H,20,21)/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1943 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -4.26162	SlogP: 3.46799	Reactive groups: 0

Topological Properties
Globularity: 0.0286767	Sterimol/B1: 2.95677	Sterimol/B2: 3.61593	Sterimol/B3: 3.61978
Sterimol/B4: 5.37922	Sterimol/L: 19.7961

Surface and Volume Properties
Accessible surface: 582.517	Positive charged surface: 340.33	Negative charged surface: 242.187	Volume: 297.375
Hydrophobic surface: 522.563	Hydrophilic surface: 59.954

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.