MMsINC Database Search


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MMsINC code: MMs01608086

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6776 kcal/mol

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

Topological Properties
Globularity: 0.0701928	Sterimol/B1: 3.11558	Sterimol/B2: 3.40274	Sterimol/B3: 4.7135
Sterimol/B4: 6.42623	Sterimol/L: 16.5916

Surface and Volume Properties
Accessible surface: 588.354	Positive charged surface: 374.133	Negative charged surface: 214.221	Volume: 314
Hydrophobic surface: 420.126	Hydrophilic surface: 168.228

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.