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MMsINC code: MMs02086900

Type: Neutral
Formula: C₁₇H₂₆N₄O₄

SMILES:

O(C)c1ccc(NC(=O)CC(NCCN2CCNCC2)C(O)=O)cc1

InChI:

InChI=1/C17H26N4O4/c1-25-14-4-2-13(3-5-14)20-16(22)12-15(17(23)24)19-8-11-21-9-6-18-7-10-21/h2-5,15,18-19H,6-12H2,1H3,(H,20,22)(H,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.786 kcal/mol

Physical Properties
Molecular Weight: 350.419 g/mol	logS: -1.09572	SlogP: -0.0282	Reactive groups: 0

Topological Properties
Globularity: 0.0497155	Sterimol/B1: 2.47954	Sterimol/B2: 3.58147	Sterimol/B3: 3.73008
Sterimol/B4: 10.0543	Sterimol/L: 17.3386

Surface and Volume Properties
Accessible surface: 640.984	Positive charged surface: 506.384	Negative charged surface: 134.6	Volume: 339.375
Hydrophobic surface: 465.517	Hydrophilic surface: 175.467

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02086901
IFLAB-ZINC05257818