MMsINC Database Search


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MMsINC code: MMs01719984

Type: Neutral
Formula: C₂₀H₁₅NO

SMILES:

O=C/1N(c2c(cccc2)\C\1=C/c1cc2c(cc1)cccc2)C

InChI:

InChI=1/C20H15NO/c1-21-19-9-5-4-8-17(19)18(20(21)22)13-14-10-11-15-6-2-3-7-16(15)12-14/h2-13H,1H3/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9142 kcal/mol

Physical Properties
Molecular Weight: 285.346 g/mol	logS: -5.76457	SlogP: 4.3568	Reactive groups: 0

Topological Properties
Globularity: 0.0331624	Sterimol/B1: 2.05556	Sterimol/B2: 2.1656	Sterimol/B3: 3.87518
Sterimol/B4: 7.23977	Sterimol/L: 16.5202

Surface and Volume Properties
Accessible surface: 519.501	Positive charged surface: 303.71	Negative charged surface: 205.308	Volume: 290
Hydrophobic surface: 497.102	Hydrophilic surface: 22.399

Pharmacophoric Properties
Hydrogen bond donors: 0	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.