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MMsINC code: MMs01517885

Type: Ionized
Formula: C₂₄H₂₅N₂O₄+

SMILES:

o1c2cc(NC(=O)C[NH+](Cc3cc(OC)ccc3)C)c(OC)cc2c2c1cccc2

InChI:

InChI=1/C24H24N2O4/c1-26(14-16-7-6-8-17(11-16)28-2)15-24(27)25-20-13-22-19(12-23(20)29-3)18-9-4-5-10-21(18)30-22/h4-13H,14-15H2,1-3H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3206 kcal/mol

Physical Properties
Molecular Weight: 405.474 g/mol	logS: -6.62114	SlogP: 3.523	Reactive groups: 0

Topological Properties
Globularity: 0.0209283	Sterimol/B1: 2.07081	Sterimol/B2: 4.89703	Sterimol/B3: 5.58617
Sterimol/B4: 6.76867	Sterimol/L: 22.6285

Surface and Volume Properties
Accessible surface: 718.302	Positive charged surface: 512.956	Negative charged surface: 195.352	Volume: 398.375
Hydrophobic surface: 633.139	Hydrophilic surface: 85.163

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

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Parent related molecule:

MMs01517884
ENAMINE-ZINC03584147