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MMsINC code: MMs01581780

Type: Neutral
Formula: C₁₇H₂₄N₃O₃+

SMILES:

O1CC[NH+](CC1)CN1C(=O)C(NC1=O)(CCc1ccccc1)C

InChI:

InChI=1/C17H23N3O3/c1-17(8-7-14-5-3-2-4-6-14)15(21)20(16(22)18-17)13-19-9-11-23-12-10-19/h2-6H,7-13H2,1H3,(H,18,22)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1405 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -2.26332	SlogP: -0.19773	Reactive groups: 0

Topological Properties
Globularity: 0.0621971	Sterimol/B1: 1.969	Sterimol/B2: 3.31939	Sterimol/B3: 4.10345
Sterimol/B4: 6.75905	Sterimol/L: 17.5881

Surface and Volume Properties
Accessible surface: 576.643	Positive charged surface: 405.217	Negative charged surface: 171.426	Volume: 316.125
Hydrophobic surface: 446.217	Hydrophilic surface: 130.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs01581781
ENAMINE-ZINC05066930