MMsINC Database Search


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MMsINC code: MMs02685259

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O=C\1N(NC(=O)/C/1=C/c1ccc(cc1)CC)c1ccccc1

InChI:

InChI=1/C18H16N2O2/c1-2-13-8-10-14(11-9-13)12-16-17(21)19-20(18(16)22)15-6-4-3-5-7-15/h3-12H,2H2,1H3,(H,19,21)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9122 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -5.18676	SlogP: 2.71037	Reactive groups: 0

Topological Properties
Globularity: 0.031032	Sterimol/B1: 2.4697	Sterimol/B2: 3.78732	Sterimol/B3: 3.81739
Sterimol/B4: 7.16821	Sterimol/L: 16.333

Surface and Volume Properties
Accessible surface: 535.463	Positive charged surface: 306.466	Negative charged surface: 228.996	Volume: 286.25
Hydrophobic surface: 422.976	Hydrophilic surface: 112.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.