MMsINC Database Search


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MMsINC code: MMs01581337

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O(CC(=O)NCC(=O)NC1CCCCC1C)c1ccccc1

InChI:

InChI=1/C17H24N2O3/c1-13-7-5-6-10-15(13)19-16(20)11-18-17(21)12-22-14-8-3-2-4-9-14/h2-4,8-9,13,15H,5-7,10-12H2,1H3,(H,18,21)(H,19,20)/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.206 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -3.45331	SlogP: 1.8765	Reactive groups: 0

Topological Properties
Globularity: 0.0299365	Sterimol/B1: 2.16311	Sterimol/B2: 2.45737	Sterimol/B3: 4.58958
Sterimol/B4: 6.21339	Sterimol/L: 19.7067

Surface and Volume Properties
Accessible surface: 596.955	Positive charged surface: 412.598	Negative charged surface: 184.357	Volume: 307.625
Hydrophobic surface: 473.296	Hydrophilic surface: 123.659

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.