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MMsINC code: MMs01394748

Type: Neutral
Formula: C₂₁H₂₆N₃O₃+

SMILES:

O(C)c1ccccc1N1CC[NH+](CC1)CC(O)COc1ccc(cc1)C#N

InChI:

InChI=1/C21H25N3O3/c1-26-21-5-3-2-4-20(21)24-12-10-23(11-13-24)15-18(25)16-27-19-8-6-17(14-22)7-9-19/h2-9,18,25H,10-13,15-16H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.408 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -3.37812	SlogP: 0.711684	Reactive groups: 0

Topological Properties
Globularity: 0.0432592	Sterimol/B1: 2.23496	Sterimol/B2: 3.26198	Sterimol/B3: 4.24416
Sterimol/B4: 7.21651	Sterimol/L: 22.8469

Surface and Volume Properties
Accessible surface: 675.863	Positive charged surface: 485.332	Negative charged surface: 190.531	Volume: 372.875
Hydrophobic surface: 536.012	Hydrophilic surface: 139.851

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

MMs01394749
ENAMINE-ZINC03359145