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MMsINC code: MMs01049952

Type: Neutral
Formula: C₁₈H₂₃N₃O₄

SMILES:

o1cccc1-c1n(CC(=O)NCCN2CCCC2)c(cc1)C(OC)=O

InChI:

InChI=1/C18H23N3O4/c1-24-18(23)15-7-6-14(16-5-4-12-25-16)21(15)13-17(22)19-8-11-20-9-2-3-10-20/h4-7,12H,2-3,8-11,13H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1588 kcal/mol

Physical Properties
Molecular Weight: 345.399 g/mol	logS: -2.84223	SlogP: 2.0131	Reactive groups: 0

Topological Properties
Globularity: 0.0618361	Sterimol/B1: 2.10885	Sterimol/B2: 2.24209	Sterimol/B3: 4.57468
Sterimol/B4: 11.0016	Sterimol/L: 16.0248

Surface and Volume Properties
Accessible surface: 634.603	Positive charged surface: 446.655	Negative charged surface: 187.948	Volume: 337.25
Hydrophobic surface: 557.985	Hydrophilic surface: 76.618

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01049953
CHEMDIV-ZINC06871249