MMsINC Database Search


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MMsINC code: MMs00113252

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

OC(=O)CCC(=O)Nc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C15H20N2O3/c18-14(8-9-15(19)20)16-12-4-6-13(7-5-12)17-10-2-1-3-11-17/h4-7H,1-3,8-11H2,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1467 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.02821	SlogP: 2.4802	Reactive groups: 0

Topological Properties
Globularity: 0.0256185	Sterimol/B1: 2.93182	Sterimol/B2: 3.06794	Sterimol/B3: 3.44604
Sterimol/B4: 4.85529	Sterimol/L: 18.5986

Surface and Volume Properties
Accessible surface: 529.359	Positive charged surface: 372.909	Negative charged surface: 156.45	Volume: 272
Hydrophobic surface: 378.02	Hydrophilic surface: 151.339

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00113253
ASINEX-ZINC00299672