MMsINC Database Search


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MMsINC code: MMs01540123

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

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

InChI:

InChI=1/C17H23N3O3/c1-11(2)12(3)18-14(21)10-20-15(22)17(4,19-16(20)23)13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H,18,21)(H,19,23)/t12-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.111 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -3.36013	SlogP: 1.9258	Reactive groups: 0

Topological Properties
Globularity: 0.0741309	Sterimol/B1: 3.65078	Sterimol/B2: 3.83147	Sterimol/B3: 3.95074
Sterimol/B4: 4.72109	Sterimol/L: 17.7796

Surface and Volume Properties
Accessible surface: 577.367	Positive charged surface: 357.814	Negative charged surface: 219.553	Volume: 313.375
Hydrophobic surface: 386.654	Hydrophilic surface: 190.713

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.