MMsINC Database Search


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MMsINC code: MMs01228197

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C/N(C)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.896 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.41256	SlogP: 3.08452	Reactive groups: 0

Topological Properties
Globularity: 0.0872512	Sterimol/B1: 3.59754	Sterimol/B2: 3.65554	Sterimol/B3: 5.89534
Sterimol/B4: 6.34981	Sterimol/L: 14.9105

Surface and Volume Properties
Accessible surface: 546.33	Positive charged surface: 360.528	Negative charged surface: 185.802	Volume: 302.375
Hydrophobic surface: 509.768	Hydrophilic surface: 36.562

Pharmacophoric Properties
Hydrogen bond donors: 0	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.