MMsINC Database Search


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MMsINC code: MMs00815403

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(N\N=C\c1ccc(cc1)C)C1CC1c1ccccc1

InChI:

InChI=1/C18H18N2O/c1-13-7-9-14(10-8-13)12-19-20-18(21)17-11-16(17)15-5-3-2-4-6-15/h2-10,12,16-17H,11H2,1H3,(H,20,21)/b19-12+/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.61 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.05519	SlogP: 3.24882	Reactive groups: 0

Topological Properties
Globularity: 0.0391524	Sterimol/B1: 3.36518	Sterimol/B2: 3.4618	Sterimol/B3: 4.07791
Sterimol/B4: 5.96971	Sterimol/L: 15.8351

Surface and Volume Properties
Accessible surface: 562.073	Positive charged surface: 344.242	Negative charged surface: 217.831	Volume: 288
Hydrophobic surface: 481.618	Hydrophilic surface: 80.455

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.