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MMsINC code: MMs02914373

Type: Ionized
Formula: C₁₇H₂₇N₂O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H26N2O2/c1-14(2)15-4-6-16(7-5-15)17(20)18-8-3-9-19-10-12-21-13-11-19/h4-7,14H,3,8-13H2,1-2H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6374 kcal/mol

Physical Properties
Molecular Weight: 291.415 g/mol	logS: -3.40212	SlogP: 0.845	Reactive groups: 0

Topological Properties
Globularity: 0.0519082	Sterimol/B1: 2.35992	Sterimol/B2: 3.17574	Sterimol/B3: 4.40364
Sterimol/B4: 6.24198	Sterimol/L: 18.9648

Surface and Volume Properties
Accessible surface: 594.493	Positive charged surface: 462.596	Negative charged surface: 131.897	Volume: 315.25
Hydrophobic surface: 474.7	Hydrophilic surface: 119.793

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

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Parent related molecule:

MMs02914372
PUBCHEM-ZINC02740186