MMsINC Database Search


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MMsINC code: MMs02162759

Type: Neutral
Formula: C₁₇H₂₆N₂O₃

SMILES:

O(C(C)(C)C)C(=O)N1CCN(CC1)Cc1ccc(cc1)CO

InChI:

InChI=1/C17H26N2O3/c1-17(2,3)22-16(21)19-10-8-18(9-11-19)12-14-4-6-15(13-20)7-5-14/h4-7,20H,8-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5557 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -2.30122	SlogP: 2.7644	Reactive groups: 0

Topological Properties
Globularity: 0.0587678	Sterimol/B1: 2.38457	Sterimol/B2: 4.03765	Sterimol/B3: 4.82477
Sterimol/B4: 5.36121	Sterimol/L: 17.8162

Surface and Volume Properties
Accessible surface: 591.895	Positive charged surface: 443.87	Negative charged surface: 148.025	Volume: 316.375
Hydrophobic surface: 451.462	Hydrophilic surface: 140.433

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02162760
MAYBRIDGE-ZINC04277321