MMsINC Database Search


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MMsINC code: MMs02710660

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

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

InChI:

InChI=1/C17H18N2O2/c1-13-6-8-16(9-7-13)21-12-17(20)19-18-11-15-5-3-4-14(2)10-15/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)=91.7744 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -4.56281	SlogP: 2.83254	Reactive groups: 0

Topological Properties
Globularity: 0.00385178	Sterimol/B1: 2.51216	Sterimol/B2: 2.51222	Sterimol/B3: 3.10133
Sterimol/B4: 5.02165	Sterimol/L: 20.5114

Surface and Volume Properties
Accessible surface: 588.662	Positive charged surface: 355.303	Negative charged surface: 233.359	Volume: 289.375
Hydrophobic surface: 490.914	Hydrophilic surface: 97.748

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.