MMsINC Database Search


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MMsINC code: MMs00768235

Type: Neutral
Formula: C₁₇H₂₅N₃O₄

SMILES:

O1CCN(CC1)CCNC(CC(=O)Nc1cc(ccc1)C)C(O)=O

InChI:

InChI=1/C17H25N3O4/c1-13-3-2-4-14(11-13)19-16(21)12-15(17(22)23)18-5-6-20-7-9-24-10-8-20/h2-4,11,15,18H,5-10,12H2,1H3,(H,19,21)(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8723 kcal/mol

Physical Properties
Molecular Weight: 335.404 g/mol	logS: -1.89496	SlogP: 0.69862	Reactive groups: 0

Topological Properties
Globularity: 0.0810784	Sterimol/B1: 2.51205	Sterimol/B2: 2.67811	Sterimol/B3: 5.10919
Sterimol/B4: 8.99449	Sterimol/L: 17.2529

Surface and Volume Properties
Accessible surface: 623.61	Positive charged surface: 459.753	Negative charged surface: 163.858	Volume: 327.375
Hydrophobic surface: 480.35	Hydrophilic surface: 143.26

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.