MMsINC Database Search


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MMsINC code: MMs01230972

Type: Neutral
Formula: C₂₂H₁₅NO₂

SMILES:

OC(=O)c1c2c(nc(c1-c1ccccc1)-c1ccccc1)cccc2

InChI:

InChI=1/C22H15NO2/c24-22(25)20-17-13-7-8-14-18(17)23-21(16-11-5-2-6-12-16)19(20)15-9-3-1-4-10-15/h1-14H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.026 kcal/mol

Physical Properties
Molecular Weight: 325.367 g/mol	logS: -6.76438	SlogP: 5.267	Reactive groups: 0

Topological Properties
Globularity: 0.0890614	Sterimol/B1: 2.74396	Sterimol/B2: 3.33257	Sterimol/B3: 3.53236
Sterimol/B4: 8.56448	Sterimol/L: 13.6497

Surface and Volume Properties
Accessible surface: 549.973	Positive charged surface: 302.961	Negative charged surface: 238.478	Volume: 315.375
Hydrophobic surface: 458.196	Hydrophilic surface: 91.777

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01230973
ENAMINE-ZINC00454490