MMsINC Database Search


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MMsINC code: MMs01123597

Type: Neutral
Formula: C₁₇H₂₆N₂O₃

SMILES:

o1c(C)c(cc1C)C(=O)N1CCCCC1C(=O)NC(CC)C

InChI:

InChI=1/C17H26N2O3/c1-5-11(2)18-16(20)15-8-6-7-9-19(15)17(21)14-10-12(3)22-13(14)4/h10-11,15H,5-9H2,1-4H3,(H,18,20)/t11-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7132 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -3.43336	SlogP: 2.80584	Reactive groups: 0

Topological Properties
Globularity: 0.0848496	Sterimol/B1: 2.72347	Sterimol/B2: 3.47119	Sterimol/B3: 4.20557
Sterimol/B4: 8.5751	Sterimol/L: 14.642

Surface and Volume Properties
Accessible surface: 560.878	Positive charged surface: 389.975	Negative charged surface: 170.903	Volume: 313.5
Hydrophobic surface: 480.534	Hydrophilic surface: 80.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.