MMsINC Database Search


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MMsINC code: MMs01724787

Type: Ionized
Formula: C₁₆H₂₅N₂O₂+

SMILES:

O1CC[NH+](CC1)CC1CCc2[nH]c(C)c(c2C1=O)CC

InChI:

InChI=1/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4114 kcal/mol

Physical Properties
Molecular Weight: 277.388 g/mol	logS: -1.58211	SlogP: 0.54566	Reactive groups: 0

Topological Properties
Globularity: 0.0614917	Sterimol/B1: 2.44484	Sterimol/B2: 2.73891	Sterimol/B3: 3.8104
Sterimol/B4: 6.93301	Sterimol/L: 15.1756

Surface and Volume Properties
Accessible surface: 527.731	Positive charged surface: 430.354	Negative charged surface: 97.3766	Volume: 288.25
Hydrophobic surface: 421.186	Hydrophilic surface: 106.545

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01724786
FDA-ZINC00000512