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MMsINC code: MMs00555383

Type: Neutral
Formula: C₁₇H₂₄N₄O₄

SMILES:

O(CCNC(=O)C(=O)NN\C(=C/C(=O)NCCc1ccccc1)\C)C

InChI:

InChI=1/C17H24N4O4/c1-13(20-21-17(24)16(23)19-10-11-25-2)12-15(22)18-9-8-14-6-4-3-5-7-14/h3-7,12,20H,8-11H2,1-2H3,(H,18,22)(H,19,23)(H,21,24)/b13-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2622 kcal/mol

Physical Properties
Molecular Weight: 348.403 g/mol	logS: -2.35628	SlogP: -0.36753	Reactive groups: 0

Topological Properties
Globularity: 0.0285153	Sterimol/B1: 2.18212	Sterimol/B2: 3.30816	Sterimol/B3: 4.11821
Sterimol/B4: 9.98088	Sterimol/L: 19.6385

Surface and Volume Properties
Accessible surface: 685.862	Positive charged surface: 468.298	Negative charged surface: 217.564	Volume: 338.875
Hydrophobic surface: 528.404	Hydrophilic surface: 157.458

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00555384
CHEMBLOCK-ZINC04534533