MMsINC Database Search


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MMsINC code: MMs00615326

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

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

InChI:

InChI=1/C19H18N2O2/c1-13(2)15-10-8-14(9-11-15)12-17-18(22)20-21(19(17)23)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,20,22)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6476 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -5.70198	SlogP: 3.2714	Reactive groups: 0

Topological Properties
Globularity: 0.0407811	Sterimol/B1: 2.16535	Sterimol/B2: 4.2269	Sterimol/B3: 4.37834
Sterimol/B4: 6.88958	Sterimol/L: 15.9611

Surface and Volume Properties
Accessible surface: 555.237	Positive charged surface: 325.562	Negative charged surface: 229.675	Volume: 303.25
Hydrophobic surface: 428.677	Hydrophilic surface: 126.56

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.