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MMsINC code: MMs01271593

Type: Ionized
Formula: C₂₁H₂₉N₂O₅+

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCC([NH+](C)C)c1ccc(OC)cc1

InChI:

InChI=1/C21H28N2O5/c1-23(2)17(14-7-9-16(25-3)10-8-14)13-22-21(24)15-11-18(26-4)20(28-6)19(12-15)27-5/h7-12,17H,13H2,1-6H3,(H,22,24)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.184 kcal/mol

Physical Properties
Molecular Weight: 389.472 g/mol	logS: -3.37393	SlogP: 1.4321	Reactive groups: 0

Topological Properties
Globularity: 0.0833381	Sterimol/B1: 3.04308	Sterimol/B2: 3.75012	Sterimol/B3: 6.31374
Sterimol/B4: 7.67023	Sterimol/L: 20.3865

Surface and Volume Properties
Accessible surface: 698.004	Positive charged surface: 586.451	Negative charged surface: 111.553	Volume: 393.125
Hydrophobic surface: 591.726	Hydrophilic surface: 106.278

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

search links for this molecule:

Parent related molecule:

MMs01271592
ENAMINE-ZINC02645135