MMsINC Database Search


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MMsINC code: MMs02264584

Type: Ionized
Formula: C₁₅H₂₅N₂O₂+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ccccc1C)C

InChI:

InChI=1/C15H24N2O2/c1-13-5-3-4-6-15(13)17-9-7-16(8-10-17)11-14(18)12-19-2/h3-6,14,18H,7-12H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.004 kcal/mol

Physical Properties
Molecular Weight: 265.377 g/mol	logS: -1.4352	SlogP: -0.29278	Reactive groups: 0

Topological Properties
Globularity: 0.0592235	Sterimol/B1: 2.2201	Sterimol/B2: 3.42577	Sterimol/B3: 3.50661
Sterimol/B4: 6.15848	Sterimol/L: 17.5854

Surface and Volume Properties
Accessible surface: 529.529	Positive charged surface: 425.623	Negative charged surface: 103.906	Volume: 285
Hydrophobic surface: 464.786	Hydrophilic surface: 64.743

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

search links for this molecule:

Parent related molecule:

MMs02264583
NCID-ZINC01614784