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MMsINC code: MMs00991656

Type: Ionized
Formula: C₂₁H₂₈N₃O₃+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)Cn1cccc1C(=O)c1ccccc1C

InChI:

InChI=1/C21H27N3O3/c1-17-6-2-3-7-18(17)21(26)19-8-4-11-24(19)16-20(25)22-9-5-10-23-12-14-27-15-13-23/h2-4,6-8,11H,5,9-10,12-16H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.132 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -2.96108	SlogP: 0.71532	Reactive groups: 0

Topological Properties
Globularity: 0.0612234	Sterimol/B1: 2.19454	Sterimol/B2: 2.90665	Sterimol/B3: 5.27803
Sterimol/B4: 8.45329	Sterimol/L: 18.6393

Surface and Volume Properties
Accessible surface: 668.487	Positive charged surface: 477.837	Negative charged surface: 190.65	Volume: 375.375
Hydrophobic surface: 567.068	Hydrophilic surface: 101.419

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00991655
CHEMDIV-ZINC05142890