MMsINC Database Search


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MMsINC code: MMs00123782

Type: Neutral
Formula: C₁₆H₂₃N₂O₄+

SMILES:

O(C(=O)c1cc2[n+](CC(O)CO)c(n(c2cc1)CC)C)CC

InChI:

InChI=1/C16H23N2O4/c1-4-17-11(3)18(9-13(20)10-19)15-8-12(6-7-14(15)17)16(21)22-5-2/h6-8,13,19-20H,4-5,9-10H2,1-3H3/q+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7932 kcal/mol

Physical Properties
Molecular Weight: 307.37 g/mol	logS: -2.19157	SlogP: 1.31982	Reactive groups: 0

Topological Properties
Globularity: 0.0431942	Sterimol/B1: 2.35479	Sterimol/B2: 2.47995	Sterimol/B3: 3.57128
Sterimol/B4: 10.9586	Sterimol/L: 15.169

Surface and Volume Properties
Accessible surface: 571.733	Positive charged surface: 410.84	Negative charged surface: 160.893	Volume: 305.625
Hydrophobic surface: 375.692	Hydrophilic surface: 196.041

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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: no related molecules available.