MMsINC Database Search


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MMsINC code: MMs01540397

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)N(CC)CC)C(=O)NC1(CC)c1ccccc1

InChI:

InChI=1/C17H23N3O3/c1-4-17(13-10-8-7-9-11-13)15(22)20(16(23)18-17)12-14(21)19(5-2)6-3/h7-11H,4-6,12H2,1-3H3,(H,18,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.161 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -3.05237	SlogP: 2.0236	Reactive groups: 0

Topological Properties
Globularity: 0.104079	Sterimol/B1: 2.4222	Sterimol/B2: 2.91992	Sterimol/B3: 4.99876
Sterimol/B4: 7.87376	Sterimol/L: 15.5298

Surface and Volume Properties
Accessible surface: 559.093	Positive charged surface: 352.795	Negative charged surface: 206.298	Volume: 314.25
Hydrophobic surface: 403.384	Hydrophilic surface: 155.709

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.