MMsINC Database Search


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MMsINC code: MMs03021626

Type: Ionized
Formula: C₁₅H₂₂N₃O₂+

SMILES:

O1C(CN(c2ccccc2)C1=O)CN1CC[NH+](CC1)C

InChI:

InChI=1/C15H21N3O2/c1-16-7-9-17(10-8-16)11-14-12-18(15(19)20-14)13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3597 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -1.62687	SlogP: -0.1579	Reactive groups: 0

Topological Properties
Globularity: 0.0676004	Sterimol/B1: 3.29444	Sterimol/B2: 3.68007	Sterimol/B3: 4.05707
Sterimol/B4: 4.72316	Sterimol/L: 16.9001

Surface and Volume Properties
Accessible surface: 529.01	Positive charged surface: 405.126	Negative charged surface: 123.884	Volume: 281.75
Hydrophobic surface: 426.167	Hydrophilic surface: 102.843

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs03021625
PUBCHEM-ZINC03610010