MMsINC Database Search


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MMsINC code: MMs00487747

Type: Ionized
Formula: C₁₆H₂₇N₂O₂+

SMILES:

o1cccc1C(=O)N(C)C1CC([NH+](C)C(C1)(C)C)(C)C

InChI:

InChI=1/C16H26N2O2/c1-15(2)10-12(11-16(3,4)18(15)6)17(5)14(19)13-8-7-9-20-13/h7-9,12H,10-11H2,1-6H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7465 kcal/mol

Physical Properties
Molecular Weight: 279.404 g/mol	logS: -2.91131	SlogP: 1.5859	Reactive groups: 0

Topological Properties
Globularity: 0.140982	Sterimol/B1: 1.98486	Sterimol/B2: 3.56657	Sterimol/B3: 5.64535
Sterimol/B4: 6.01132	Sterimol/L: 14.894

Surface and Volume Properties
Accessible surface: 516.915	Positive charged surface: 361.735	Negative charged surface: 155.181	Volume: 300.125
Hydrophobic surface: 407.384	Hydrophilic surface: 109.531

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00487746
CHEMBLOCK-ZINC00036902