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IFLAB-ZINC04554381

MMsINC code: MMs02059120

Type: Ionized
Formula: C₂₁H₂₅N₂O₅+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)c1ccc(OC)cc1)c1cc2OCOc2cc1

InChI:

InChI=1/C21H24N2O5/c1-25-17-5-2-15(3-6-17)21(24)22-13-18(23-8-10-26-11-9-23)16-4-7-19-20(12-16)28-14-27-19/h2-7,12,18H,8-11,13-14H2,1H3,(H,22,24)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.347 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.44 g/mol	logS: -3.46937	SlogP: 0.9056	Reactive groups: 0

Topological Properties
Globularity: 0.0928299	Sterimol/B1: 2.43587	Sterimol/B2: 3.96343	Sterimol/B3: 5.66621
Sterimol/B4: 7.44176	Sterimol/L: 17.7392

Surface and Volume Properties
Accessible surface: 645.653	Positive charged surface: 495.462	Negative charged surface: 150.191	Volume: 370.75
Hydrophobic surface: 518.208	Hydrophilic surface: 127.445

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:

MMs02059119
IFLAB-ZINC04554381