MMsINC Database Search


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MMsINC code: MMs01301337

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C/N1CCCC1)c1ccccc1

InChI:

InChI=1/C20H18N2O2/c23-19-17-11-5-4-10-16(17)18(14-21-12-6-7-13-21)20(24)22(19)15-8-2-1-3-9-15/h1-5,8-11,14H,6-7,12-13H2/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=284.287 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -4.49102	SlogP: 3.3103	Reactive groups: 0

Topological Properties
Globularity: 0.0785603	Sterimol/B1: 3.08361	Sterimol/B2: 3.18154	Sterimol/B3: 3.25182
Sterimol/B4: 9.83525	Sterimol/L: 13.3496

Surface and Volume Properties
Accessible surface: 552.289	Positive charged surface: 344.088	Negative charged surface: 208.2	Volume: 308.75
Hydrophobic surface: 503.45	Hydrophilic surface: 48.839

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.