MMsINC Database Search


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MMsINC code: MMs03280706

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C(N\N=C(\C)/c1ccc(cc1)CC)c1cc(ccc1)C

InChI:

InChI=1/C18H20N2O/c1-4-15-8-10-16(11-9-15)14(3)19-20-18(21)17-7-5-6-13(2)12-17/h5-12H,4H2,1-3H3,(H,20,21)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0746 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -5.30737	SlogP: 3.71139	Reactive groups: 0

Topological Properties
Globularity: 0.012727	Sterimol/B1: 2.06155	Sterimol/B2: 3.10262	Sterimol/B3: 3.47193
Sterimol/B4: 5.39377	Sterimol/L: 19.0724

Surface and Volume Properties
Accessible surface: 582.082	Positive charged surface: 336.336	Negative charged surface: 245.746	Volume: 293.25
Hydrophobic surface: 498.234	Hydrophilic surface: 83.848

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.