MMsINC Database Search


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MMsINC code: MMs03326434

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

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

InChI:

InChI=1/C18H20N2O/c1-13(2)16-7-9-17(10-8-16)18(21)20-19-12-15-6-4-5-14(3)11-15/h4-13H,1-3H3,(H,20,21)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8819 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -5.51643	SlogP: 3.88232	Reactive groups: 0

Topological Properties
Globularity: 0.0180344	Sterimol/B1: 2.36442	Sterimol/B2: 3.62268	Sterimol/B3: 3.62592
Sterimol/B4: 6.17299	Sterimol/L: 18.8107

Surface and Volume Properties
Accessible surface: 574.543	Positive charged surface: 347.897	Negative charged surface: 226.646	Volume: 297.25
Hydrophobic surface: 458.124	Hydrophilic surface: 116.419

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.