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MMsINC code: MMs01868512

Type: Neutral
Formula: C₁₈H₂₆N₂O₃

SMILES:

O(C(=O)C(NC(=O)C1CCC(N)CC1)Cc1ccccc1)CC

InChI:

InChI=1/C18H26N2O3/c1-2-23-18(22)16(12-13-6-4-3-5-7-13)20-17(21)14-8-10-15(19)11-9-14/h3-7,14-16H,2,8-12,19H2,1H3,(H,20,21)/t14-,15+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0831 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -2.73162	SlogP: 1.79447	Reactive groups: 0

Topological Properties
Globularity: 0.0888826	Sterimol/B1: 2.6285	Sterimol/B2: 3.15463	Sterimol/B3: 3.76061
Sterimol/B4: 8.90603	Sterimol/L: 15.557

Surface and Volume Properties
Accessible surface: 591.756	Positive charged surface: 407.79	Negative charged surface: 183.966	Volume: 323.625
Hydrophobic surface: 465.229	Hydrophilic surface: 126.527

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

MMs01868513
IBS-ZINC02451395