MMsINC Database Search


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MMsINC code: MMs01457690

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

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

InChI:

InChI=1/C17H23N3O3/c1-4-17(13-8-6-5-7-9-13)15(22)20(16(23)19-17)11-14(21)18-10-12(2)3/h5-9,12H,4,10-11H2,1-3H3,(H,18,21)(H,19,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2788 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -3.23469	SlogP: 1.9274	Reactive groups: 0

Topological Properties
Globularity: 0.06445	Sterimol/B1: 2.57106	Sterimol/B2: 3.53866	Sterimol/B3: 4.40544
Sterimol/B4: 7.02818	Sterimol/L: 17.6357

Surface and Volume Properties
Accessible surface: 578.039	Positive charged surface: 368.255	Negative charged surface: 209.784	Volume: 312.625
Hydrophobic surface: 405.249	Hydrophilic surface: 172.79

Pharmacophoric Properties
Hydrogen bond donors: 2	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.