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MMsINC code: MMs00716219

Type: Ionized
Formula: C₁₇H₂₅N₂O₂+

SMILES:

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

InChI:

InChI=1/C17H24N2O2/c1-15-3-5-16(6-4-15)7-8-17(20)18-9-2-10-19-11-13-21-14-12-19/h3-8H,2,9-14H2,1H3,(H,18,20)/p+1/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4164 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -2.8775	SlogP: 0.42962	Reactive groups: 0

Topological Properties
Globularity: 0.0424019	Sterimol/B1: 3.14814	Sterimol/B2: 3.93013	Sterimol/B3: 4.59928
Sterimol/B4: 5.18396	Sterimol/L: 20.0729

Surface and Volume Properties
Accessible surface: 605.138	Positive charged surface: 449.127	Negative charged surface: 156.012	Volume: 308.375
Hydrophobic surface: 514.756	Hydrophilic surface: 90.382

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:

MMs00716218
CHEMBRIDGE-ZINC02773634