MMsINC Database Search


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MMsINC code: MMs02981561

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(CC(=O)N\N=C\c1ccccc1)c1ccc(cc1C)C

InChI:

InChI=1/C17H18N2O2/c1-13-8-9-16(14(2)10-13)21-12-17(20)19-18-11-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,19,20)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0149 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -4.24936	SlogP: 2.83254	Reactive groups: 0

Topological Properties
Globularity: 0.00451521	Sterimol/B1: 2.51222	Sterimol/B2: 2.51233	Sterimol/B3: 3.10834
Sterimol/B4: 5.61727	Sterimol/L: 19.6475

Surface and Volume Properties
Accessible surface: 579.346	Positive charged surface: 354.751	Negative charged surface: 224.596	Volume: 287.75
Hydrophobic surface: 489.915	Hydrophilic surface: 89.431

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.