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MMsINC code: MMs01328704

Type: Neutral
Formula: C₁₇H₂₅N₂O₃+

SMILES:

O(C(=O)c1ccc(NC(=O)C[NH2+]C2CCCCCC2)cc1)C

InChI:

InChI=1/C17H24N2O3/c1-22-17(21)13-8-10-15(11-9-13)19-16(20)12-18-14-6-4-2-3-5-7-14/h8-11,14,18H,2-7,12H2,1H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9247 kcal/mol

Physical Properties
Molecular Weight: 305.398 g/mol	logS: -3.69761	SlogP: 1.6979	Reactive groups: 0

Topological Properties
Globularity: 0.0190259	Sterimol/B1: 2.97832	Sterimol/B2: 3.02813	Sterimol/B3: 3.24478
Sterimol/B4: 5.48423	Sterimol/L: 19.6872

Surface and Volume Properties
Accessible surface: 595.822	Positive charged surface: 449.484	Negative charged surface: 146.338	Volume: 312.125
Hydrophobic surface: 488.724	Hydrophilic surface: 107.098

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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Ions/Tautomers related molecules

MMs01328705
ENAMINE-ZINC03247494