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IFLAB-ZINC04188976

MMsINC code: MMs02026587

Type: Ionized
Formula: C₂₃H₃₃N₂O₅+

SMILES:

O(C)c1ccccc1N1CC[NH+](CC1)CC(O)COCCOc1cc(OC)ccc1

InChI:

InChI=1/C23H32N2O5/c1-27-20-6-5-7-21(16-20)30-15-14-29-18-19(26)17-24-10-12-25(13-11-24)22-8-3-4-9-23(22)28-2/h3-9,16,19,26H,10-15,17-18H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.858 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 417.526 g/mol	logS: -3.22021	SlogP: 0.8652	Reactive groups: 0

Topological Properties
Globularity: 0.0452178	Sterimol/B1: 2.46159	Sterimol/B2: 3.9668	Sterimol/B3: 3.99025
Sterimol/B4: 9.00956	Sterimol/L: 22.3517

Surface and Volume Properties
Accessible surface: 772.949	Positive charged surface: 623.837	Negative charged surface: 149.112	Volume: 422.625
Hydrophobic surface: 698.633	Hydrophilic surface: 74.316

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:

MMs02026586
IFLAB-ZINC04188976