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MMsINC code: MMs00269030

Type: Neutral
Formula: C₁₉H₂₈N₄O₃

SMILES:

O=C(N1CCN(CC1)CCNC(=O)C(=O)NC(C)C)c1ccc(cc1)C

InChI:

InChI=1/C19H28N4O3/c1-14(2)21-18(25)17(24)20-8-9-22-10-12-23(13-11-22)19(26)16-6-4-15(3)5-7-16/h4-7,14H,8-13H2,1-3H3,(H,20,24)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.817 kcal/mol

Physical Properties
Molecular Weight: 360.458 g/mol	logS: -2.94523	SlogP: 0.39362	Reactive groups: 0

Topological Properties
Globularity: 0.0391692	Sterimol/B1: 2.19388	Sterimol/B2: 3.42959	Sterimol/B3: 3.57872
Sterimol/B4: 9.03654	Sterimol/L: 20.4672

Surface and Volume Properties
Accessible surface: 682.153	Positive charged surface: 483.393	Negative charged surface: 198.76	Volume: 359.125
Hydrophobic surface: 508.619	Hydrophilic surface: 173.534

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00269031
ASINEX-ZINC02325241