MMsINC Database Search


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MMsINC code: MMs03625943

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

Oc1[nH]c2c(cccc2)c1\C=N\CCc1ccc(O)cc1

InChI:

InChI=1/C17H16N2O2/c20-13-7-5-12(6-8-13)9-10-18-11-15-14-3-1-2-4-16(14)19-17(15)21/h1-8,11,19-21H,9-10H2/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0258 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.19239	SlogP: 3.24067	Reactive groups: 0

Topological Properties
Globularity: 0.017167	Sterimol/B1: 2.54228	Sterimol/B2: 2.8701	Sterimol/B3: 3.04525
Sterimol/B4: 6.83508	Sterimol/L: 18.0211

Surface and Volume Properties
Accessible surface: 546.793	Positive charged surface: 326.852	Negative charged surface: 214.097	Volume: 276.625
Hydrophobic surface: 410.265	Hydrophilic surface: 136.528

Pharmacophoric Properties
Hydrogen bond donors: 3	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.