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PUBCHEM-ZINC02457518

MMsINC code: MMs02888145

Type: Ionized
Formula: C₁₉H₂₆N₃O₅+

SMILES:

O1c2cc(C([NH+]3CCCCC3)C(=O)NC3CCCC3)c([N+](=O)[O-])cc2OC1

InChI:

InChI=1/C19H25N3O5/c23-19(20-13-6-2-3-7-13)18(21-8-4-1-5-9-21)14-10-16-17(27-12-26-16)11-15(14)22(24)25/h10-11,13,18H,1-9,12H2,(H,20,23)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8759 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -3.85991	SlogP: 1.5877	Reactive groups: 0

Topological Properties
Globularity: 0.179473	Sterimol/B1: 2.97335	Sterimol/B2: 5.66112	Sterimol/B3: 6.32302
Sterimol/B4: 7.11661	Sterimol/L: 14.3965

Surface and Volume Properties
Accessible surface: 603.008	Positive charged surface: 424.874	Negative charged surface: 178.135	Volume: 351.5
Hydrophobic surface: 464.147	Hydrophilic surface: 138.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02888144
PUBCHEM-ZINC02457518