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MMsINC code: MMs03197695

Type: Neutral
Formula: C₁₉H₃₁N₃O₄

SMILES:

o1c(C)c(cc1C)C(=O)N(CCC(=O)NCCN1CCCC1)CCOC

InChI:

InChI=1/C19H31N3O4/c1-15-14-17(16(2)26-15)19(24)22(12-13-25-3)10-6-18(23)20-7-11-21-8-4-5-9-21/h14H,4-13H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5889 kcal/mol

Physical Properties
Molecular Weight: 365.474 g/mol	logS: -2.29785	SlogP: 1.58714	Reactive groups: 0

Topological Properties
Globularity: 0.0570267	Sterimol/B1: 2.45882	Sterimol/B2: 2.53771	Sterimol/B3: 6.22483
Sterimol/B4: 9.57132	Sterimol/L: 19.8498

Surface and Volume Properties
Accessible surface: 704.072	Positive charged surface: 542.065	Negative charged surface: 162.007	Volume: 371
Hydrophobic surface: 613.774	Hydrophilic surface: 90.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03197696
PUBCHEM-ZINC05074641