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MMsINC code: MMs00258272

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

OC=1c2c(N(CC=C)C(=O)C=1C(=O)NCCNCC)cccc2

InChI:

InChI=1/C17H21N3O3/c1-3-11-20-13-8-6-5-7-12(13)15(21)14(17(20)23)16(22)19-10-9-18-4-2/h3,5-8,18,21H,1,4,9-11H2,2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4352 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -2.55582	SlogP: 1.214	Reactive groups: 0

Topological Properties
Globularity: 0.0428822	Sterimol/B1: 2.92127	Sterimol/B2: 4.32464	Sterimol/B3: 5.46852
Sterimol/B4: 5.96217	Sterimol/L: 17.6696

Surface and Volume Properties
Accessible surface: 593.307	Positive charged surface: 395.585	Negative charged surface: 197.722	Volume: 310
Hydrophobic surface: 398.896	Hydrophilic surface: 194.411

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00258273
ASINEX-ZINC01811610