MMsINC Database Search


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MMsINC code: MMs03571010

Type: Ionized
Formula: C₁₇H₁₅N₂O₂-

SMILES:

O=C([O-])c1ccc(cc1)-c1[nH]c2cc(ccc2n1)C(C)C

InChI:

InChI=1/C17H16N2O2/c1-10(2)13-7-8-14-15(9-13)19-16(18-14)11-3-5-12(6-4-11)17(20)21/h3-10H,1-2H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8156 kcal/mol

Physical Properties
Molecular Weight: 279.319 g/mol	logS: -6.22445	SlogP: 2.7168	Reactive groups: 0

Topological Properties
Globularity: 0.0274399	Sterimol/B1: 2.3887	Sterimol/B2: 3.45979	Sterimol/B3: 4.77691
Sterimol/B4: 4.90882	Sterimol/L: 17.4581

Surface and Volume Properties
Accessible surface: 524.58	Positive charged surface: 288.105	Negative charged surface: 236.475	Volume: 275
Hydrophobic surface: 364.096	Hydrophilic surface: 160.484

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03571009
PUBCHEM-ZINC06159919