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MMsINC code: MMs01478700

Type: Neutral
Formula: C₂₀H₂₅N₂O₃+

SMILES:

O(CC([NH2+]C(C(=O)Nc1cc(ccc1)C(=O)C)c1ccccc1)C)C

InChI:

InChI=1/C20H24N2O3/c1-14(13-25-3)21-19(16-8-5-4-6-9-16)20(24)22-18-11-7-10-17(12-18)15(2)23/h4-12,14,19,21H,13H2,1-3H3,(H,22,24)/p+1/t14-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7036 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -3.87954	SlogP: 2.2628	Reactive groups: 0

Topological Properties
Globularity: 0.0991667	Sterimol/B1: 2.00941	Sterimol/B2: 5.9807	Sterimol/B3: 6.50385
Sterimol/B4: 7.21576	Sterimol/L: 15.3875

Surface and Volume Properties
Accessible surface: 646.146	Positive charged surface: 428.507	Negative charged surface: 217.639	Volume: 351.5
Hydrophobic surface: 548.005	Hydrophilic surface: 98.141

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01478701
ENAMINE-ZINC03504305