MMsINC Database Search


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MMsINC code: MMs01067520

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O=C(NCCNC(=O)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C15H16N2O2/c1-11(18)16-8-9-17-15(19)14-7-6-12-4-2-3-5-13(12)10-14/h2-7,10H,8-9H2,1H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0083 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -3.58882	SlogP: 1.7057	Reactive groups: 0

Topological Properties
Globularity: 0.00643134	Sterimol/B1: 2.37603	Sterimol/B2: 2.51216	Sterimol/B3: 3.9565
Sterimol/B4: 4.19213	Sterimol/L: 18.1919

Surface and Volume Properties
Accessible surface: 514.054	Positive charged surface: 299.563	Negative charged surface: 203.87	Volume: 255.5
Hydrophobic surface: 413.528	Hydrophilic surface: 100.526

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.