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MMsINC code: MMs01052280

Type: Ionized
Formula: C₂₁H₃₂N₃O₃+

SMILES:

O(C(=O)c1cc(NC(=O)N2CCC(CC2)C[NH+]2CCCCC2)ccc1)CC

InChI:

InChI=1/C21H31N3O3/c1-2-27-20(25)18-7-6-8-19(15-18)22-21(26)24-13-9-17(10-14-24)16-23-11-4-3-5-12-23/h6-8,15,17H,2-5,9-14,16H2,1H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7797 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -3.2875	SlogP: 2.176	Reactive groups: 0

Topological Properties
Globularity: 0.0332906	Sterimol/B1: 2.52332	Sterimol/B2: 3.6528	Sterimol/B3: 3.82631
Sterimol/B4: 7.79544	Sterimol/L: 20.8748

Surface and Volume Properties
Accessible surface: 706.453	Positive charged surface: 538.534	Negative charged surface: 167.919	Volume: 388
Hydrophobic surface: 590.517	Hydrophilic surface: 115.936

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

search links for this molecule:

Parent related molecule:

MMs01052279
CHEMDIV-ZINC06877161