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MMsINC code: MMs02228691

Type: Ionized
Formula: C₂₀H₂₉N₂O₃+

SMILES:

O(C)c1ccc(cc1)CNc1cc(ccc1O)C(O)C[NH2+]C(C)(C)C

InChI:

InChI=1/C20H28N2O3/c1-20(2,3)22-13-19(24)15-7-10-18(23)17(11-15)21-12-14-5-8-16(25-4)9-6-14/h5-11,19,21-24H,12-13H2,1-4H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1817 kcal/mol

Physical Properties
Molecular Weight: 345.463 g/mol	logS: -3.13287	SlogP: 2.7701	Reactive groups: 0

Topological Properties
Globularity: 0.0449094	Sterimol/B1: 2.23092	Sterimol/B2: 2.38631	Sterimol/B3: 4.63623
Sterimol/B4: 7.34499	Sterimol/L: 21.1668

Surface and Volume Properties
Accessible surface: 670.446	Positive charged surface: 482.342	Negative charged surface: 188.105	Volume: 361.5
Hydrophobic surface: 513.573	Hydrophilic surface: 156.873

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs02228690
NCID-ZINC01567690