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MMsINC code: MMs01697446

Type: Neutral
Formula: C₂₀H₂₅N₂O₃+

SMILES:

O(C)c1ccc(cc1)C(C[NH2+]CC(O)CO)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H24N2O3/c1-25-16-8-6-14(7-9-16)18(11-21-10-15(24)13-23)19-12-22-20-5-3-2-4-17(19)20/h2-9,12,15,18,21-24H,10-11,13H2,1H3/p+1/t15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2865 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -2.74012	SlogP: 1.225	Reactive groups: 0

Topological Properties
Globularity: 0.141794	Sterimol/B1: 2.08411	Sterimol/B2: 3.59077	Sterimol/B3: 4.86672
Sterimol/B4: 10.3059	Sterimol/L: 17.4825

Surface and Volume Properties
Accessible surface: 631.648	Positive charged surface: 450.783	Negative charged surface: 177.503	Volume: 345.375
Hydrophobic surface: 487.8	Hydrophilic surface: 143.848

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Ions/Tautomers related molecules

MMs01697447
ENAMINE-ZINC06787581