MMsINC Database Search


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MMsINC code: MMs01608087

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)N(CC)CC)C(=O)NC1CCc1ccccc1

InChI:

InChI=1/C17H23N3O3/c1-3-19(4-2)15(21)12-20-16(22)14(18-17(20)23)11-10-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,18,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2718 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -2.78663	SlogP: 1.40797	Reactive groups: 0

Topological Properties
Globularity: 0.0540389	Sterimol/B1: 2.24296	Sterimol/B2: 2.84511	Sterimol/B3: 4.27722
Sterimol/B4: 6.53747	Sterimol/L: 17.6548

Surface and Volume Properties
Accessible surface: 589.892	Positive charged surface: 374.368	Negative charged surface: 215.524	Volume: 314.5
Hydrophobic surface: 422.428	Hydrophilic surface: 167.464

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: no related molecules available.