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MMsINC code: MMs03019806

Type: Ionized
Formula: C₂₁H₂₇N₂O₃+

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1c2CC[NH+](Cc2ccc1)CCC

InChI:

InChI=1/C21H26N2O3/c1-4-11-23-12-10-17-16(14-23)6-5-7-18(17)22-21(24)15-8-9-19(25-2)20(13-15)26-3/h5-9,13H,4,10-12,14H2,1-3H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3512 kcal/mol

Physical Properties
Molecular Weight: 355.458 g/mol	logS: -4.01554	SlogP: 2.57347	Reactive groups: 0

Topological Properties
Globularity: 0.0413521	Sterimol/B1: 3.3783	Sterimol/B2: 3.59674	Sterimol/B3: 3.7069
Sterimol/B4: 8.07524	Sterimol/L: 19.1851

Surface and Volume Properties
Accessible surface: 669.305	Positive charged surface: 508.067	Negative charged surface: 161.238	Volume: 363.625
Hydrophobic surface: 579.561	Hydrophilic surface: 89.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs03019805
PUBCHEM-ZINC03603771