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MMsINC code: MMs00483638

Type: Neutral
Formula: C₁₅H₂₂N₂O₄

SMILES:

O(Cc1ccccc1)C(=O)NC(CCCCN)C(OC)=O

InChI:

InChI=1/C15H22N2O4/c1-20-14(18)13(9-5-6-10-16)17-15(19)21-11-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11,16H2,1H3,(H,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0421 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -2.31267	SlogP: 1.8498	Reactive groups: 0

Topological Properties
Globularity: 0.0484459	Sterimol/B1: 2.00329	Sterimol/B2: 3.02794	Sterimol/B3: 3.65021
Sterimol/B4: 10.9944	Sterimol/L: 16.078

Surface and Volume Properties
Accessible surface: 607.765	Positive charged surface: 439.559	Negative charged surface: 168.206	Volume: 292.25
Hydrophobic surface: 453.365	Hydrophilic surface: 154.4

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00483639
BACHEM-ZINC02555065