MMsINC Database Search


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MMsINC code: MMs02829723

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O=C1NC(=O)N(COCC)C(Cc2ccccc2)=C1CC

InChI:

InChI=1/C16H20N2O3/c1-3-13-14(10-12-8-6-5-7-9-12)18(11-21-4-2)16(20)17-15(13)19/h5-9H,3-4,10-11H2,1-2H3,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8361 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -3.14275	SlogP: 2.43897	Reactive groups: 0

Topological Properties
Globularity: 0.302591	Sterimol/B1: 2.20693	Sterimol/B2: 2.22902	Sterimol/B3: 6.39579
Sterimol/B4: 8.75705	Sterimol/L: 12.904

Surface and Volume Properties
Accessible surface: 513.342	Positive charged surface: 315.969	Negative charged surface: 197.373	Volume: 283.125
Hydrophobic surface: 344.804	Hydrophilic surface: 168.538

Pharmacophoric Properties
Hydrogen bond donors: 1	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.