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MMsINC code: MMs02122864

Type: Neutral
Formula: C₁₅H₂₃N₃O₄

SMILES:

O1CCN(NCC(O)COc2ccc(cc2)CC(=O)N)CC1

InChI:

InChI=1/C15H23N3O4/c16-15(20)9-12-1-3-14(4-2-12)22-11-13(19)10-17-18-5-7-21-8-6-18/h1-4,13,17,19H,5-11H2,(H2,16,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4003 kcal/mol

Physical Properties
Molecular Weight: 309.366 g/mol	logS: -1.19603	SlogP: -0.70913	Reactive groups: 0

Topological Properties
Globularity: 0.0399015	Sterimol/B1: 2.84195	Sterimol/B2: 2.87097	Sterimol/B3: 3.84249
Sterimol/B4: 5.30642	Sterimol/L: 19.3546

Surface and Volume Properties
Accessible surface: 601.037	Positive charged surface: 464.958	Negative charged surface: 136.078	Volume: 300.375
Hydrophobic surface: 418.63	Hydrophilic surface: 182.407

Pharmacophoric Properties
Hydrogen bond donors: 3	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.