MMsINC Database Search


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MMsINC code: MMs00911967

Type: Neutral
Formula: C₁₇H₂₆N₂O₃

SMILES:

O1CCN(CC1)C(C(=O)NCCCOCC)c1ccccc1

InChI:

InChI=1/C17H26N2O3/c1-2-21-12-6-9-18-17(20)16(15-7-4-3-5-8-15)19-10-13-22-14-11-19/h3-5,7-8,16H,2,6,9-14H2,1H3,(H,18,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8557 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -2.392	SlogP: 1.6982	Reactive groups: 0

Topological Properties
Globularity: 0.0568021	Sterimol/B1: 2.95561	Sterimol/B2: 4.38017	Sterimol/B3: 5.90953
Sterimol/B4: 6.36582	Sterimol/L: 18.0344

Surface and Volume Properties
Accessible surface: 605.15	Positive charged surface: 470.345	Negative charged surface: 134.805	Volume: 315.5
Hydrophobic surface: 534.908	Hydrophilic surface: 70.242

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.