MMsINC Database Search


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MMsINC code: MMs03072065

Type: Ionized
Formula: C₁₉H₁₇N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)C(C)(C)C)-c1ncccc1

InChI:

InChI=1/C19H18N2O2/c1-19(2,3)12-7-8-15-13(10-12)14(18(22)23)11-17(21-15)16-6-4-5-9-20-16/h4-11H,1-3H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2066 kcal/mol

Physical Properties
Molecular Weight: 305.357 g/mol	logS: -5.32869	SlogP: 2.9578	Reactive groups: 0

Topological Properties
Globularity: 0.0331601	Sterimol/B1: 2.64311	Sterimol/B2: 3.64133	Sterimol/B3: 3.67383
Sterimol/B4: 7.39101	Sterimol/L: 16.6188

Surface and Volume Properties
Accessible surface: 553.734	Positive charged surface: 319.554	Negative charged surface: 228.779	Volume: 302.125
Hydrophobic surface: 392.375	Hydrophilic surface: 161.359

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03072064
PUBCHEM-ZINC03757499