MMsINC Database Search


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MMsINC code: MMs03071371

Type: Ionized
Formula: C₁₅H₁₆NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2CC)C(C)C

InChI:

InChI=1/C15H17NO2/c1-4-10-6-5-7-11-12(15(17)18)8-13(9(2)3)16-14(10)11/h5-9H,4H2,1-3H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6254 kcal/mol

Physical Properties
Molecular Weight: 242.298 g/mol	logS: -3.59589	SlogP: 2.28407	Reactive groups: 0

Topological Properties
Globularity: 0.117679	Sterimol/B1: 2.56139	Sterimol/B2: 2.74109	Sterimol/B3: 4.50552
Sterimol/B4: 8.97336	Sterimol/L: 11.6362

Surface and Volume Properties
Accessible surface: 469.892	Positive charged surface: 274.993	Negative charged surface: 189.721	Volume: 248
Hydrophobic surface: 323.391	Hydrophilic surface: 146.501

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03071370
PUBCHEM-ZINC03756714