MMsINC Database Search


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MMsINC code: MMs02668980

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O1CCN(CC1)C(=O)c1ccccc1NC(=O)C1CC1

InChI:

InChI=1/C15H18N2O3/c18-14(11-5-6-11)16-13-4-2-1-3-12(13)15(19)17-7-9-20-10-8-17/h1-4,11H,5-10H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1232 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.22745	SlogP: 1.5075	Reactive groups: 0

Topological Properties
Globularity: 0.0954677	Sterimol/B1: 2.50546	Sterimol/B2: 3.1046	Sterimol/B3: 3.96549
Sterimol/B4: 8.49579	Sterimol/L: 13.2029

Surface and Volume Properties
Accessible surface: 508.772	Positive charged surface: 354.097	Negative charged surface: 154.675	Volume: 266.5
Hydrophobic surface: 398.769	Hydrophilic surface: 110.003

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.