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MMsINC code: MMs00819361

Type: Neutral
Formula: C₂₁H₂₆N₄O₅

SMILES:

O1CCN(CC1)CCCNc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C21H26N4O5/c1-29-18-6-4-17(5-7-18)23-21(26)16-3-8-19(20(15-16)25(27)28)22-9-2-10-24-11-13-30-14-12-24/h3-8,15,22H,2,9-14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.964 kcal/mol

Physical Properties
Molecular Weight: 414.462 g/mol	logS: -4.38308	SlogP: 2.9899	Reactive groups: 0

Topological Properties
Globularity: 0.0174457	Sterimol/B1: 2.56315	Sterimol/B2: 3.92848	Sterimol/B3: 3.93805
Sterimol/B4: 6.3922	Sterimol/L: 24.0142

Surface and Volume Properties
Accessible surface: 724.446	Positive charged surface: 498.165	Negative charged surface: 226.281	Volume: 389.125
Hydrophobic surface: 576.487	Hydrophilic surface: 147.959

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: 0

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Ions/Tautomers related molecules

MMs00819362
CHEMBRIDGE-ZINC04984021