MMsINC Database Search


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MMsINC code: MMs01042017

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O1N=C(N(Cc2cc(ccc2)C)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H16N2O3/c1-12-4-3-5-13(10-12)11-19-16(18-22-17(19)20)14-6-8-15(21-2)9-7-14/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.538 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -4.85709	SlogP: 3.58402	Reactive groups: 0

Topological Properties
Globularity: 0.0666505	Sterimol/B1: 2.95786	Sterimol/B2: 3.24798	Sterimol/B3: 3.69698
Sterimol/B4: 6.7385	Sterimol/L: 14.709

Surface and Volume Properties
Accessible surface: 518.289	Positive charged surface: 309.985	Negative charged surface: 208.304	Volume: 279.25
Hydrophobic surface: 421.231	Hydrophilic surface: 97.058

Pharmacophoric Properties
Hydrogen bond donors: 0	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.