MMsINC Database Search


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MMsINC code: MMs01355992

Type: Ionized
Formula: C₂₀H₁₈NO₂-

SMILES:

O=C([O-])CCc1n(c(cc1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C20H19NO2/c1-15-7-9-17(10-8-15)21-18(12-14-20(22)23)11-13-19(21)16-5-3-2-4-6-16/h2-11,13H,12,14H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3396 kcal/mol

Physical Properties
Molecular Weight: 304.369 g/mol	logS: -4.74123	SlogP: 3.13519	Reactive groups: 0

Topological Properties
Globularity: 0.147644	Sterimol/B1: 1.97656	Sterimol/B2: 3.63444	Sterimol/B3: 3.67445
Sterimol/B4: 10.2777	Sterimol/L: 14.5531

Surface and Volume Properties
Accessible surface: 557.384	Positive charged surface: 312.857	Negative charged surface: 244.527	Volume: 312.125
Hydrophobic surface: 457.962	Hydrophilic surface: 99.422

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

search links for this molecule:

Parent related molecule:

MMs01355991
ENAMINE-ZINC03296185