MMsINC Database Search


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MMsINC code: MMs02335263

Type: Neutral
Formula: C₂₁H₁₅NO

SMILES:

O=C(Nc1c2c(ccc1)cccc2)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.033 kcal/mol

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

Topological Properties
Globularity: 0.0212743	Sterimol/B1: 2.21349	Sterimol/B2: 3.38834	Sterimol/B3: 3.74008
Sterimol/B4: 6.4169	Sterimol/L: 15.8435

Surface and Volume Properties
Accessible surface: 529.561	Positive charged surface: 264.46	Negative charged surface: 244.74	Volume: 295.375
Hydrophobic surface: 507.195	Hydrophilic surface: 22.366

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.