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MMsINC code: MMs03396696

Type: Neutral
Formula: C₁₈H₂₇N₃O₃

SMILES:

O(C(=O)C(NC(=O)N1CCN(CC1)Cc1ccccc1)C(C)C)C

InChI:

InChI=1/C18H27N3O3/c1-14(2)16(17(22)24-3)19-18(23)21-11-9-20(10-12-21)13-15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3,(H,19,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7488 kcal/mol

Physical Properties
Molecular Weight: 333.432 g/mol	logS: -2.45189	SlogP: 1.9778	Reactive groups: 0

Topological Properties
Globularity: 0.0482684	Sterimol/B1: 2.86507	Sterimol/B2: 3.22249	Sterimol/B3: 3.87056
Sterimol/B4: 5.84915	Sterimol/L: 18.9171

Surface and Volume Properties
Accessible surface: 611.915	Positive charged surface: 458.061	Negative charged surface: 153.854	Volume: 338
Hydrophobic surface: 512.602	Hydrophilic surface: 99.313

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03396697
PUBCHEM-ZINC05817469