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NIH-ZINC04034629

MMsINC code: MMs02527412

Type: Ionized
Formula: C₁₉H₂₂N₃O₄+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)c1cc2OCOc2cc1)c1cccnc1

InChI:

InChI=1/C19H21N3O4/c23-19(14-3-4-17-18(10-14)26-13-25-17)21-12-16(15-2-1-5-20-11-15)22-6-8-24-9-7-22/h1-5,10-11,16H,6-9,12-13H2,(H,21,23)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5182 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -2.16085	SlogP: 0.292	Reactive groups: 0

Topological Properties
Globularity: 0.0870498	Sterimol/B1: 2.4999	Sterimol/B2: 2.55528	Sterimol/B3: 4.79169
Sterimol/B4: 7.17591	Sterimol/L: 17.6929

Surface and Volume Properties
Accessible surface: 596.279	Positive charged surface: 456.386	Negative charged surface: 139.893	Volume: 335.5
Hydrophobic surface: 479.556	Hydrophilic surface: 116.723

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs02527411
NIH-ZINC04034629