MMsINC Database Search


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MMsINC code: MMs00482612

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

OC(=O)CCC(N)C(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C15H16N2O3/c16-13(7-8-14(18)19)15(20)17-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8,16H2,(H,17,20)(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4386 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -3.23574	SlogP: 1.9704	Reactive groups: 0

Topological Properties
Globularity: 0.0562178	Sterimol/B1: 3.65729	Sterimol/B2: 4.02147	Sterimol/B3: 4.18568
Sterimol/B4: 4.38252	Sterimol/L: 17.2041

Surface and Volume Properties
Accessible surface: 518.726	Positive charged surface: 301.364	Negative charged surface: 205.879	Volume: 260.375
Hydrophobic surface: 329.764	Hydrophilic surface: 188.962

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.