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MMsINC code: MMs00451007

Type: Neutral
Formula: C₁₇H₂₃N₃O₄

SMILES:

OC(=O)C(NC(=O)C1CCN(CC1)C(=O)CN)Cc1ccccc1

InChI:

InChI=1/C17H23N3O4/c18-11-15(21)20-8-6-13(7-9-20)16(22)19-14(17(23)24)10-12-4-2-1-3-5-12/h1-5,13-14H,6-11,18H2,(H,19,22)(H,23,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8244 kcal/mol

Physical Properties
Molecular Weight: 333.388 g/mol	logS: -1.65512	SlogP: -0.00423	Reactive groups: 0

Topological Properties
Globularity: 0.0789625	Sterimol/B1: 2.46178	Sterimol/B2: 3.11535	Sterimol/B3: 3.90406
Sterimol/B4: 8.89886	Sterimol/L: 14.8866

Surface and Volume Properties
Accessible surface: 582.687	Positive charged surface: 395.781	Negative charged surface: 186.906	Volume: 318.75
Hydrophobic surface: 368.965	Hydrophilic surface: 213.722

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.