MMsINC Database Search


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MMsINC code: MMs00111817

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O1CCN(CC1)C1CC(=O)N(C1=O)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5257 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.56234	SlogP: 0.95912	Reactive groups: 0

Topological Properties
Globularity: 0.144271	Sterimol/B1: 2.44773	Sterimol/B2: 3.79484	Sterimol/B3: 4.38256
Sterimol/B4: 6.23575	Sterimol/L: 13.6613

Surface and Volume Properties
Accessible surface: 487.782	Positive charged surface: 331.71	Negative charged surface: 156.072	Volume: 262.625
Hydrophobic surface: 410.827	Hydrophilic surface: 76.955

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.