MMsINC Database Search


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MMsINC code: MMs01688549

Type: Ionized
Formula: C₂₂H₂₉FN₃O+

SMILES:

Fc1ccc(cc1)CCNC(=O)C(N1CC[NH+](CC1)Cc1ccccc1)C

InChI:

InChI=1/C22H28FN3O/c1-18(22(27)24-12-11-19-7-9-21(23)10-8-19)26-15-13-25(14-16-26)17-20-5-3-2-4-6-20/h2-10,18H,11-17H2,1H3,(H,24,27)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9776 kcal/mol

Physical Properties
Molecular Weight: 370.492 g/mol	logS: -3.9028	SlogP: 1.53997	Reactive groups: 0

Topological Properties
Globularity: 0.0454854	Sterimol/B1: 2.07908	Sterimol/B2: 2.36073	Sterimol/B3: 5.12649
Sterimol/B4: 6.34411	Sterimol/L: 22.516

Surface and Volume Properties
Accessible surface: 695.79	Positive charged surface: 467.58	Negative charged surface: 228.21	Volume: 386.5
Hydrophobic surface: 619.169	Hydrophilic surface: 76.621

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01688548
ENAMINE-ZINC06638874