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MMsINC code: MMs01541489

Type: Neutral
Formula: C₂₀H₁₈N₃O₃+

SMILES:

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

InChI:

InChI=1/C20H17N3O3/c1-12-18(14-7-3-4-8-15(14)21-12)19(24)13(2)26-20(25)16-11-23-10-6-5-9-17(23)22-16/h3-11,13,21H,1-2H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1014 kcal/mol

Physical Properties
Molecular Weight: 348.382 g/mol	logS: -4.15573	SlogP: 3.01762	Reactive groups: 0

Topological Properties
Globularity: 0.0302254	Sterimol/B1: 2.07277	Sterimol/B2: 2.26467	Sterimol/B3: 4.83725
Sterimol/B4: 8.32657	Sterimol/L: 18.3886

Surface and Volume Properties
Accessible surface: 611.553	Positive charged surface: 374.672	Negative charged surface: 231.212	Volume: 332
Hydrophobic surface: 438.605	Hydrophilic surface: 172.948

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

MMs01541490
ENAMINE-ZINC04485250