MMsINC Database Search


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MMsINC code: MMs00813570

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=C(N\N=C(\CC)/c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C17H18N2O/c1-3-16(14-9-5-4-6-10-14)18-19-17(20)15-11-7-8-13(2)12-15/h4-12H,3H2,1-2H3,(H,19,20)/b18-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0828 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -4.52	SlogP: 3.53912	Reactive groups: 0

Topological Properties
Globularity: 0.0168119	Sterimol/B1: 2.06939	Sterimol/B2: 2.55775	Sterimol/B3: 3.43355
Sterimol/B4: 7.19436	Sterimol/L: 17.0407

Surface and Volume Properties
Accessible surface: 544.817	Positive charged surface: 298.809	Negative charged surface: 246.008	Volume: 278.375
Hydrophobic surface: 471.298	Hydrophilic surface: 73.519

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.