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IFLAB-ZINC04568703

MMsINC code: MMs02059289

Type: Ionized
Formula: C₂₂H₃₂N₃O₅+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)C(=O)NC1CCCCCC1)c1cc2OCOc2cc1

InChI:

InChI=1/C22H31N3O5/c26-21(22(27)24-17-5-3-1-2-4-6-17)23-14-18(25-9-11-28-12-10-25)16-7-8-19-20(13-16)30-15-29-19/h7-8,13,17-18H,1-6,9-12,14-15H2,(H,23,26)(H,24,27)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8484 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 418.514 g/mol	logS: -3.81002	SlogP: 0.4222	Reactive groups: 0

Topological Properties
Globularity: 0.0726447	Sterimol/B1: 2.91975	Sterimol/B2: 3.18736	Sterimol/B3: 5.1978
Sterimol/B4: 6.65774	Sterimol/L: 20.1828

Surface and Volume Properties
Accessible surface: 693.712	Positive charged surface: 555.243	Negative charged surface: 138.469	Volume: 405.25
Hydrophobic surface: 547.927	Hydrophilic surface: 145.785

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02059288
IFLAB-ZINC04568703