MMsINC Database Search


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MMsINC code: MMs00920320

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

o1nc(cc1-c1ccccc1O)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C18H16N2O3/c1-2-12-7-3-5-9-14(12)19-18(22)15-11-17(23-20-15)13-8-4-6-10-16(13)21/h3-11,21H,2H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9784 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.86306	SlogP: 3.86187	Reactive groups: 0

Topological Properties
Globularity: 0.0399836	Sterimol/B1: 2.4541	Sterimol/B2: 3.40222	Sterimol/B3: 3.52062
Sterimol/B4: 7.34887	Sterimol/L: 17.6689

Surface and Volume Properties
Accessible surface: 558.085	Positive charged surface: 314.7	Negative charged surface: 243.385	Volume: 293.5
Hydrophobic surface: 433.681	Hydrophilic surface: 124.404

Pharmacophoric Properties
Hydrogen bond donors: 2	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.