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MMsINC code: MMs01307395

Type: Neutral
Formula: C₁₇H₂₇N₂O₃+

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(=O)C[NH+]1CCC(CC1)C)CC

InChI:

InChI=1/C17H26N2O3/c1-5-22-17(21)15-12(3)16(18-13(15)4)14(20)10-19-8-6-11(2)7-9-19/h11,18H,5-10H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4668 kcal/mol

Physical Properties
Molecular Weight: 307.414 g/mol	logS: -2.6116	SlogP: 1.30574	Reactive groups: 0

Topological Properties
Globularity: 0.0364788	Sterimol/B1: 2.14425	Sterimol/B2: 3.05867	Sterimol/B3: 3.66931
Sterimol/B4: 8.17315	Sterimol/L: 18.2941

Surface and Volume Properties
Accessible surface: 599.126	Positive charged surface: 446.401	Negative charged surface: 152.725	Volume: 320.125
Hydrophobic surface: 458.095	Hydrophilic surface: 141.031

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

MMs01307396
ENAMINE-ZINC03210433