MMsINC Database Search


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MMsINC code: MMs00910720

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O1CCN(CC1)C1CC(=O)N(C1=O)c1ccccc1C

InChI:

InChI=1/C15H18N2O3/c1-11-4-2-3-5-12(11)17-14(18)10-13(15(17)19)16-6-8-20-9-7-16/h2-5,13H,6-10H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2139 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.24889	SlogP: 0.95912	Reactive groups: 0

Topological Properties
Globularity: 0.154283	Sterimol/B1: 2.32145	Sterimol/B2: 3.65793	Sterimol/B3: 4.24249
Sterimol/B4: 6.23568	Sterimol/L: 13.6041

Surface and Volume Properties
Accessible surface: 468.487	Positive charged surface: 307.789	Negative charged surface: 160.698	Volume: 261.5
Hydrophobic surface: 393.564	Hydrophilic surface: 74.923

Pharmacophoric Properties
Hydrogen bond donors: 0	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.