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MMsINC code: MMs01695592

Type: Neutral
Formula: C₂₀H₂₄N₃O₃+

SMILES:

O(C(=O)c1ccc[nH+]c1N1CCCC1)CC(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C20H23N3O3/c1-14-7-8-16(12-15(14)2)22-18(24)13-26-20(25)17-6-5-9-21-19(17)23-10-3-4-11-23/h5-9,12H,3-4,10-11,13H2,1-2H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7079 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -4.2194	SlogP: 2.51324	Reactive groups: 0

Topological Properties
Globularity: 0.0300389	Sterimol/B1: 2.55093	Sterimol/B2: 4.91902	Sterimol/B3: 5.26481
Sterimol/B4: 6.05341	Sterimol/L: 18.2293

Surface and Volume Properties
Accessible surface: 642.429	Positive charged surface: 447.18	Negative charged surface: 195.249	Volume: 350.625
Hydrophobic surface: 526.936	Hydrophilic surface: 115.493

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 0

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

MMs01695593
ENAMINE-ZINC06784417