MMsINC Database Search


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MMsINC code: MMs02549460

Type: Ionized
Formula: C₁₅H₂₀NO₂-

SMILES:

O=C([O-])C1(Nc2cc(C)c(cc2)C)CCCCC1

InChI:

InChI=1/C15H21NO2/c1-11-6-7-13(10-12(11)2)16-15(14(17)18)8-4-3-5-9-15/h6-7,10,16H,3-5,8-9H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2386 kcal/mol

Physical Properties
Molecular Weight: 246.33 g/mol	logS: -3.85661	SlogP: 2.16814	Reactive groups: 0

Topological Properties
Globularity: 0.135194	Sterimol/B1: 3.72379	Sterimol/B2: 4.16398	Sterimol/B3: 5.06502
Sterimol/B4: 5.07349	Sterimol/L: 12.9984

Surface and Volume Properties
Accessible surface: 473.199	Positive charged surface: 296.707	Negative charged surface: 176.493	Volume: 257.75
Hydrophobic surface: 400.434	Hydrophilic surface: 72.765

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
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:

MMs02549459
OAKWOOD-ZINC04244764