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MMsINC code: MMs00140461

Type: Ionized
Formula: C₂₁H₂₆NO₄+

SMILES:

O(C)c1c2c(CC3[NH+](C2)CCc2cc(OC)c(OC)cc23)ccc1OC

InChI:

InChI=1/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.059 kcal/mol

Physical Properties
Molecular Weight: 356.442 g/mol	logS: -3.5691	SlogP: 2.32124	Reactive groups: 0

Topological Properties
Globularity: 0.0301166	Sterimol/B1: 2.94819	Sterimol/B2: 3.33424	Sterimol/B3: 4.29776
Sterimol/B4: 6.62614	Sterimol/L: 18.7495

Surface and Volume Properties
Accessible surface: 629.956	Positive charged surface: 538.63	Negative charged surface: 91.3259	Volume: 355.75
Hydrophobic surface: 592.369	Hydrophilic surface: 37.587

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00140460
ASINEX-ZINC00607758