MMsINC Database Search


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MMsINC code: MMs03677926

Type: Neutral
Formula: C₁₇H₂₅N₃O₄

SMILES:

O1CCN(CC1)CCCNC(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C17H25N3O4/c21-16(22)15(13-14-5-2-1-3-6-14)19-17(23)18-7-4-8-20-9-11-24-12-10-20/h1-3,5-6,15H,4,7-13H2,(H,21,22)(H2,18,19,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1122 kcal/mol

Physical Properties
Molecular Weight: 335.404 g/mol	logS: -1.82068	SlogP: 0.70377	Reactive groups: 1

Topological Properties
Globularity: 0.0613762	Sterimol/B1: 2.54645	Sterimol/B2: 3.33118	Sterimol/B3: 4.00447
Sterimol/B4: 9.2884	Sterimol/L: 16.9529

Surface and Volume Properties
Accessible surface: 628.065	Positive charged surface: 456.307	Negative charged surface: 171.759	Volume: 328.5
Hydrophobic surface: 476.559	Hydrophilic surface: 151.506

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.