MMsINC Database Search


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MMsINC code: MMs00233517

Type: Neutral
Formula: C₂₀H₁₅NO

SMILES:

O=C(Nc1cc2Cc3c(-c2cc1)cccc3)c1ccccc1

InChI:

InChI=1/C20H15NO/c22-20(14-6-2-1-3-7-14)21-17-10-11-19-16(13-17)12-15-8-4-5-9-18(15)19/h1-11,13H,12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1659 kcal/mol

Physical Properties
Molecular Weight: 285.346 g/mol	logS: -6.25213	SlogP: 4.51007	Reactive groups: 0

Topological Properties
Globularity: 0.0125123	Sterimol/B1: 2.744	Sterimol/B2: 2.82056	Sterimol/B3: 3.83583
Sterimol/B4: 4.58527	Sterimol/L: 18.1451

Surface and Volume Properties
Accessible surface: 532.082	Positive charged surface: 291.627	Negative charged surface: 229.013	Volume: 287.625
Hydrophobic surface: 494.901	Hydrophilic surface: 37.181

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.