MMsINC Database Search


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MMsINC code: MMs01723392

Type: Ionized
Formula: C₂₄H₁₆NO₂-

SMILES:

O=C([O-])c1c2c(nc3c1cccc3)/C(/CC2)=C/c1c2c(ccc1)cccc2

InChI:

InChI=1/C24H17NO2/c26-24(27)22-19-10-3-4-11-21(19)25-23-17(12-13-20(22)23)14-16-8-5-7-15-6-1-2-9-18(15)16/h1-11,14H,12-13H2,(H,26,27)/p-1/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2354 kcal/mol

Physical Properties
Molecular Weight: 350.397 g/mol	logS: -6.55673	SlogP: 4.23827	Reactive groups: 0

Topological Properties
Globularity: 0.08371	Sterimol/B1: 2.53609	Sterimol/B2: 3.00166	Sterimol/B3: 5.27944
Sterimol/B4: 7.10912	Sterimol/L: 16.7424

Surface and Volume Properties
Accessible surface: 599.203	Positive charged surface: 305.023	Negative charged surface: 278.662	Volume: 341.125
Hydrophobic surface: 506.516	Hydrophilic surface: 92.687

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01723391
ENAMINE-ZINC07157117