MMsINC Database Search


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MMsINC code: MMs00116427

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O=C\1N(NC(=O)/C/1=C\c1ccc(cc1)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H18N2O2/c1-12-4-7-15(8-5-12)11-17-18(22)20-21(19(17)23)16-9-6-13(2)14(3)10-16/h4-11H,1-3H3,(H,20,22)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.235 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -5.61938	SlogP: 3.07326	Reactive groups: 0

Topological Properties
Globularity: 0.015273	Sterimol/B1: 2.74291	Sterimol/B2: 2.81837	Sterimol/B3: 3.13956
Sterimol/B4: 5.3104	Sterimol/L: 18.1425

Surface and Volume Properties
Accessible surface: 562.447	Positive charged surface: 324.878	Negative charged surface: 237.57	Volume: 301.625
Hydrophobic surface: 471.891	Hydrophilic surface: 90.556

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.