MMsINC Database Search


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MMsINC code: MMs02709440

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(CC(=O)N\N=C\c1ccccc1)c1c(cccc1C)C

InChI:

InChI=1/C17H18N2O2/c1-13-7-6-8-14(2)17(13)21-12-16(20)19-18-11-15-9-4-3-5-10-15/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)=95.2055 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.93591	SlogP: 2.83254	Reactive groups: 0

Topological Properties
Globularity: 0.0472907	Sterimol/B1: 2.24342	Sterimol/B2: 3.69625	Sterimol/B3: 4.16075
Sterimol/B4: 7.25908	Sterimol/L: 18.681

Surface and Volume Properties
Accessible surface: 565.315	Positive charged surface: 335.464	Negative charged surface: 229.851	Volume: 289.25
Hydrophobic surface: 480.941	Hydrophilic surface: 84.374

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.