MMsINC Database Search


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MMsINC code: MMs00276961

Type: Ionized
Formula: C₁₅H₂₅N₂O₂+

SMILES:

O(C)c1cc(ccc1)C(=O)NCCC[NH+](CC)CC

InChI:

InChI=1/C15H24N2O2/c1-4-17(5-2)11-7-10-16-15(18)13-8-6-9-14(12-13)19-3/h6,8-9,12H,4-5,7,10-11H2,1-3H3,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0289 kcal/mol

Physical Properties
Molecular Weight: 265.377 g/mol	logS: -2.31108	SlogP: 0.7398	Reactive groups: 0

Topological Properties
Globularity: 0.0585861	Sterimol/B1: 2.57273	Sterimol/B2: 3.26432	Sterimol/B3: 4.30543
Sterimol/B4: 6.46543	Sterimol/L: 17.6821

Surface and Volume Properties
Accessible surface: 571.442	Positive charged surface: 435.643	Negative charged surface: 135.799	Volume: 290.75
Hydrophobic surface: 459.798	Hydrophilic surface: 111.644

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

search links for this molecule:

Parent related molecule:

MMs00276960
ASINEX-ZINC02734060