MMsINC Database Search


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MMsINC code: MMs00122712

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O=C1N(CCC(=O)N2CCCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C15H16N2O3/c18-13(16-8-3-4-9-16)7-10-17-14(19)11-5-1-2-6-12(11)15(17)20/h1-2,5-6H,3-4,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7812 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -2.43561	SlogP: 1.2951	Reactive groups: 0

Topological Properties
Globularity: 0.0743325	Sterimol/B1: 2.95831	Sterimol/B2: 3.37794	Sterimol/B3: 4.44023
Sterimol/B4: 5.06619	Sterimol/L: 16.0555

Surface and Volume Properties
Accessible surface: 508.176	Positive charged surface: 329.753	Negative charged surface: 178.423	Volume: 257.5
Hydrophobic surface: 398.339	Hydrophilic surface: 109.837

Pharmacophoric Properties
Hydrogen bond donors: 0	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.