MMsINC Database Search


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MMsINC code: MMs01223673

Type: Neutral
Formula: C₁₆H₂₅N₂O₃+

SMILES:

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

InChI:

InChI=1/C16H24N2O3/c1-10-5-7-18(8-6-10)9-13(19)15-11(2)14(12(3)17-15)16(20)21-4/h10,17H,5-9H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9202 kcal/mol

Physical Properties
Molecular Weight: 293.387 g/mol	logS: -2.28439	SlogP: 0.91564	Reactive groups: 0

Topological Properties
Globularity: 0.0403088	Sterimol/B1: 2.31738	Sterimol/B2: 2.84803	Sterimol/B3: 3.77232
Sterimol/B4: 7.21993	Sterimol/L: 17.6097

Surface and Volume Properties
Accessible surface: 568.357	Positive charged surface: 438.162	Negative charged surface: 130.195	Volume: 300.625
Hydrophobic surface: 452.328	Hydrophilic surface: 116.029

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

MMs01223674
ENAMINE-ZINC00090023