MMsINC Database Search


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MMsINC code: MMs02710667

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(CC(=O)N\N=C\c1cc(ccc1)C)c1ccccc1C

InChI:

InChI=1/C17H18N2O2/c1-13-6-5-8-15(10-13)11-18-19-17(20)12-21-16-9-4-3-7-14(16)2/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)=92.9642 kcal/mol

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

Topological Properties
Globularity: 0.00443275	Sterimol/B1: 2.51045	Sterimol/B2: 2.51261	Sterimol/B3: 3.4551
Sterimol/B4: 5.5161	Sterimol/L: 19.4906

Surface and Volume Properties
Accessible surface: 574.752	Positive charged surface: 352.299	Negative charged surface: 222.452	Volume: 288.375
Hydrophobic surface: 487.211	Hydrophilic surface: 87.541

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.