MMsINC Database Search


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MMsINC code: MMs01233709

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(CC(=O)N\N=C\c1ccccc1)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2359 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -4.60411	SlogP: 2.77807	Reactive groups: 0

Topological Properties
Globularity: 0.00953289	Sterimol/B1: 2.04093	Sterimol/B2: 3.39943	Sterimol/B3: 3.58742
Sterimol/B4: 4.61515	Sterimol/L: 20.7443

Surface and Volume Properties
Accessible surface: 584.99	Positive charged surface: 358.038	Negative charged surface: 226.951	Volume: 286.75
Hydrophobic surface: 466.061	Hydrophilic surface: 118.929

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.