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MMsINC code: MMs01606854

Type: Neutral
Formula: C₂₁H₂₀N₃O₃+

SMILES:

O(C(=O)c1[nH+]c2n(c1)C=CC(=C2)C)C(C(=O)c1c2c([nH]c1C)cccc2)C

InChI:

InChI=1/C21H19N3O3/c1-12-8-9-24-11-17(23-18(24)10-12)21(26)27-14(3)20(25)19-13(2)22-16-7-5-4-6-15(16)19/h4-11,14,22H,1-3H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1161 kcal/mol

Physical Properties
Molecular Weight: 362.409 g/mol	logS: -4.48613	SlogP: 3.40772	Reactive groups: 0

Topological Properties
Globularity: 0.0274592	Sterimol/B1: 2.96683	Sterimol/B2: 3.30803	Sterimol/B3: 4.20191
Sterimol/B4: 7.52957	Sterimol/L: 18.3257

Surface and Volume Properties
Accessible surface: 638.835	Positive charged surface: 404.732	Negative charged surface: 229.629	Volume: 350.375
Hydrophobic surface: 465.763	Hydrophilic surface: 173.072

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

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Ions/Tautomers related molecules

MMs01606855
ENAMINE-ZINC05271664