MMsINC Database Search


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MMsINC code: MMs01013049

Type: Ionized
Formula: C₂₁H₁₈NO₂-

SMILES:

O=C([O-])c1ccc(-n2c3CCCCc3cc2-c2ccccc2)cc1

InChI:

InChI=1/C21H19NO2/c23-21(24)16-10-12-18(13-11-16)22-19-9-5-4-8-17(19)14-20(22)15-6-2-1-3-7-15/h1-3,6-7,10-14H,4-5,8-9H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2381 kcal/mol

Physical Properties
Molecular Weight: 316.38 g/mol	logS: -5.25981	SlogP: 3.38654	Reactive groups: 0

Topological Properties
Globularity: 0.0981627	Sterimol/B1: 2.58565	Sterimol/B2: 3.23982	Sterimol/B3: 3.46607
Sterimol/B4: 10.398	Sterimol/L: 13.4156

Surface and Volume Properties
Accessible surface: 556.482	Positive charged surface: 332.518	Negative charged surface: 223.965	Volume: 317.5
Hydrophobic surface: 459.768	Hydrophilic surface: 96.714

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01013048
CHEMDIV-ZINC06750269