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MMsINC code: MMs00795502

Type: Neutral
Formula: C₁₇H₂₄N₄O₃

SMILES:

O=C(N1CCN(CC1)C)CNC(=O)CNC(=O)Cc1ccccc1

InChI:

InChI=1/C17H24N4O3/c1-20-7-9-21(10-8-20)17(24)13-19-16(23)12-18-15(22)11-14-5-3-2-4-6-14/h2-6H,7-13H2,1H3,(H,18,22)(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.759 kcal/mol

Physical Properties
Molecular Weight: 332.404 g/mol	logS: -1.87836	SlogP: -0.76453	Reactive groups: 0

Topological Properties
Globularity: 0.029517	Sterimol/B1: 2.75415	Sterimol/B2: 3.27458	Sterimol/B3: 4.22665
Sterimol/B4: 4.88819	Sterimol/L: 21.8449

Surface and Volume Properties
Accessible surface: 631.031	Positive charged surface: 475.716	Negative charged surface: 155.315	Volume: 325.75
Hydrophobic surface: 497.823	Hydrophilic surface: 133.208

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

MMs00795503
CHEMBRIDGE-ZINC04833325