MMsINC Database Search


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MMsINC code: MMs01708275

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

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

InChI:

InChI=1/C17H23N3O3/c1-4-12(3)18-14(21)11-20-15(22)17(5-2,19-16(20)23)13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3,(H,18,21)(H,19,23)/t12-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8106 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -3.36013	SlogP: 2.0699	Reactive groups: 0

Topological Properties
Globularity: 0.11522	Sterimol/B1: 2.13645	Sterimol/B2: 2.31694	Sterimol/B3: 6.15983
Sterimol/B4: 6.45007	Sterimol/L: 16.2965

Surface and Volume Properties
Accessible surface: 571.541	Positive charged surface: 361.774	Negative charged surface: 209.766	Volume: 313.5
Hydrophobic surface: 405.748	Hydrophilic surface: 165.793

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.