MMsINC Database Search


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MMsINC code: MMs03280700

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

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

InChI:

InChI=1/C18H20N2O/c1-4-15-7-11-16(12-8-15)14(3)19-20-18(21)17-9-5-13(2)6-10-17/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)=93.1482 kcal/mol

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

Topological Properties
Globularity: 0.0123625	Sterimol/B1: 2.05492	Sterimol/B2: 3.46807	Sterimol/B3: 3.56209
Sterimol/B4: 4.92534	Sterimol/L: 19.4949

Surface and Volume Properties
Accessible surface: 568.62	Positive charged surface: 331.15	Negative charged surface: 237.47	Volume: 294.875
Hydrophobic surface: 487.835	Hydrophilic surface: 80.785

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.