MMsINC Database Search


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MMsINC code: MMs02046739

Type: Neutral
Formula: C₁₆H₂₃N₃O₄

SMILES:

O1CCN(CC1)CCNC(CC(=O)Nc1ccccc1)C(O)=O

InChI:

InChI=1/C16H23N3O4/c20-15(18-13-4-2-1-3-5-13)12-14(16(21)22)17-6-7-19-8-10-23-11-9-19/h1-5,14,17H,6-12H2,(H,18,20)(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1818 kcal/mol

Physical Properties
Molecular Weight: 321.377 g/mol	logS: -1.42104	SlogP: 0.3902	Reactive groups: 0

Topological Properties
Globularity: 0.0851765	Sterimol/B1: 2.46035	Sterimol/B2: 3.41385	Sterimol/B3: 3.76101
Sterimol/B4: 9.8479	Sterimol/L: 15.9223

Surface and Volume Properties
Accessible surface: 592.693	Positive charged surface: 433.99	Negative charged surface: 158.702	Volume: 309.375
Hydrophobic surface: 450.165	Hydrophilic surface: 142.528

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.