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MMsINC code: MMs01371036

Type: Neutral
Formula: C₂₀H₂₆N₃O₃+

SMILES:

O(C(=O)c1n(ccc1)C)C(C(=O)N1CC[NH+](CC1)Cc1ccccc1)C

InChI:

InChI=1/C20H25N3O3/c1-16(26-20(25)18-9-6-10-21(18)2)19(24)23-13-11-22(12-14-23)15-17-7-4-3-5-8-17/h3-10,16H,11-15H2,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5916 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -2.44079	SlogP: 1.1233	Reactive groups: 0

Topological Properties
Globularity: 0.0762952	Sterimol/B1: 1.969	Sterimol/B2: 4.61061	Sterimol/B3: 4.74957
Sterimol/B4: 6.35706	Sterimol/L: 19.0928

Surface and Volume Properties
Accessible surface: 641.569	Positive charged surface: 434.328	Negative charged surface: 207.242	Volume: 362.75
Hydrophobic surface: 521.353	Hydrophilic surface: 120.216

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs01371037
ENAMINE-ZINC03322567