MMsINC Database Search


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MMsINC code: MMs02348505

Type: Neutral
Formula: C₂₁H₁₅NO

SMILES:

O=C(Nc1cc2c(cc1)cccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H15NO/c23-21(19-10-9-15-5-1-3-7-17(15)13-19)22-20-12-11-16-6-2-4-8-18(16)14-20/h1-14H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7835 kcal/mol

Physical Properties
Molecular Weight: 297.357 g/mol	logS: -7.11063	SlogP: 5.2453	Reactive groups: 0

Topological Properties
Globularity: 0.0124995	Sterimol/B1: 2.54896	Sterimol/B2: 2.74687	Sterimol/B3: 4.02289
Sterimol/B4: 4.68206	Sterimol/L: 18.4192

Surface and Volume Properties
Accessible surface: 551.112	Positive charged surface: 275.444	Negative charged surface: 254.645	Volume: 296.875
Hydrophobic surface: 514.379	Hydrophilic surface: 36.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.