MMsINC Database Search


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MMsINC code: MMs03031863

Type: Ionized
Formula: C₁₅H₁₅N₂O₂-

SMILES:

O=C([O-])c1ccccc1Nc1cc(N(C)C)ccc1

InChI:

InChI=1/C15H16N2O2/c1-17(2)12-7-5-6-11(10-12)16-14-9-4-3-8-13(14)15(18)19/h3-10,16H,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3989 kcal/mol

Physical Properties
Molecular Weight: 255.297 g/mol	logS: -3.16246	SlogP: 1.8597	Reactive groups: 0

Topological Properties
Globularity: 0.0402944	Sterimol/B1: 2.73564	Sterimol/B2: 3.1978	Sterimol/B3: 4.5094
Sterimol/B4: 5.18012	Sterimol/L: 14.9512

Surface and Volume Properties
Accessible surface: 488.894	Positive charged surface: 309.13	Negative charged surface: 179.764	Volume: 254.25
Hydrophobic surface: 408.511	Hydrophilic surface: 80.383

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:

MMs03031862
PUBCHEM-ZINC03642569