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ENAMINE-ZINC03454636

MMsINC code: MMs01453206

Type: Neutral
Formula: C₂₂H₂₆N₃O₃+

SMILES:

O(C(=O)Cn1c2c([nH+]c1C)cccc2)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C22H25N3O3/c1-16(12-13-18-8-4-3-5-9-18)23-21(26)15-28-22(27)14-25-17(2)24-19-10-6-7-11-20(19)25/h3-11,16H,12-15H2,1-2H3,(H,23,26)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4153 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -4.60558	SlogP: 2.71089	Reactive groups: 1

Topological Properties
Globularity: 0.0359534	Sterimol/B1: 2.27833	Sterimol/B2: 2.89139	Sterimol/B3: 4.75002
Sterimol/B4: 8.66121	Sterimol/L: 21.2247

Surface and Volume Properties
Accessible surface: 721.479	Positive charged surface: 458.707	Negative charged surface: 262.773	Volume: 386.125
Hydrophobic surface: 574.025	Hydrophilic surface: 147.454

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

MMs01453207
ENAMINE-ZINC03454636