MMsINC Database Search


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MMsINC code: MMs03027884

Type: Ionized
Formula: C₁₇H₁₈NO₂-

SMILES:

O=C([O-])c1ccccc1Nc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H19NO2/c1-17(2,3)12-8-10-13(11-9-12)18-15-7-5-4-6-14(15)16(19)20/h4-11,18H,1-3H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1632 kcal/mol

Physical Properties
Molecular Weight: 268.336 g/mol	logS: -5.25463	SlogP: 3.0912	Reactive groups: 0

Topological Properties
Globularity: 0.048088	Sterimol/B1: 2.51942	Sterimol/B2: 3.65322	Sterimol/B3: 4.39364
Sterimol/B4: 5.57775	Sterimol/L: 15.0299

Surface and Volume Properties
Accessible surface: 515.762	Positive charged surface: 291.424	Negative charged surface: 224.338	Volume: 275.25
Hydrophobic surface: 388.726	Hydrophilic surface: 127.036

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:

MMs03027883
PUBCHEM-ZINC03631867