MMsINC Database Search


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MMsINC code: MMs00986744

Type: Ionized
Formula: C₁₆H₂₅N₂O₂+

SMILES:

o1cccc1C(=O)N1CC[NH+](CC1)C1CCC(CC1)C

InChI:

InChI=1/C16H24N2O2/c1-13-4-6-14(7-5-13)17-8-10-18(11-9-17)16(19)15-3-2-12-20-15/h2-3,12-14H,4-11H2,1H3/p+1/t13-,14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1763 kcal/mol

Physical Properties
Molecular Weight: 277.388 g/mol	logS: -3.18529	SlogP: 1.199	Reactive groups: 0

Topological Properties
Globularity: 0.0728527	Sterimol/B1: 2.93452	Sterimol/B2: 3.61461	Sterimol/B3: 3.97017
Sterimol/B4: 5.49446	Sterimol/L: 16.6204

Surface and Volume Properties
Accessible surface: 527.086	Positive charged surface: 391.112	Negative charged surface: 135.973	Volume: 289.5
Hydrophobic surface: 452.707	Hydrophilic surface: 74.379

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:

MMs00986743
CHEMDIV-ZINC05067897