MMsINC Database Search


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MMsINC code: MMs01178224

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O1C(CCC1=O)C(=O)N(Cc1cc2c(nc1)cccc2)C

InChI:

InChI=1/C16H16N2O3/c1-18(16(20)14-6-7-15(19)21-14)10-11-8-12-4-2-3-5-13(12)17-9-11/h2-5,8-9,14H,6-7,10H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6542 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -2.65426	SlogP: 2.1652	Reactive groups: 0

Topological Properties
Globularity: 0.0691578	Sterimol/B1: 2.49703	Sterimol/B2: 2.53018	Sterimol/B3: 4.31655
Sterimol/B4: 6.84728	Sterimol/L: 15.523

Surface and Volume Properties
Accessible surface: 509.586	Positive charged surface: 321.719	Negative charged surface: 182.126	Volume: 270.125
Hydrophobic surface: 383.73	Hydrophilic surface: 125.856

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.