MMsINC Database Search


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MMsINC code: MMs03257008

Type: Neutral
Formula: C₂₀H₂₃N₂O₄+

SMILES:

O(CC(O)Cn1c2c([n+](C)c1C)cccc2)c1cc(ccc1)C(OC)=O

InChI:

InChI=1/C20H23N2O4/c1-14-21(2)18-9-4-5-10-19(18)22(14)12-16(23)13-26-17-8-6-7-15(11-17)20(24)25-3/h4-11,16,23H,12-13H2,1-3H3/q+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.028 kcal/mol

Physical Properties
Molecular Weight: 355.414 g/mol	logS: -3.58441	SlogP: 2.62632	Reactive groups: 0

Topological Properties
Globularity: 0.0664149	Sterimol/B1: 2.1285	Sterimol/B2: 4.3011	Sterimol/B3: 4.40216
Sterimol/B4: 8.30574	Sterimol/L: 19.6934

Surface and Volume Properties
Accessible surface: 644.159	Positive charged surface: 447.993	Negative charged surface: 196.166	Volume: 347.75
Hydrophobic surface: 519.806	Hydrophilic surface: 124.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.