MMsINC Database Search


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MMsINC code: MMs03677525

Type: Neutral
Formula: C₂₂H₁₇NO₂

SMILES:

O=C(C\C(=C\C(=O)c1ccccc1)\c1ccccc1)c1cccnc1

InChI:

InChI=1/C22H17NO2/c24-21(18-10-5-2-6-11-18)14-20(17-8-3-1-4-9-17)15-22(25)19-12-7-13-23-16-19/h1-14,16H,15H2/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.613 kcal/mol

Physical Properties
Molecular Weight: 327.383 g/mol	logS: -4.69613	SlogP: 4.6209	Reactive groups: 1

Topological Properties
Globularity: 0.088726	Sterimol/B1: 2.5007	Sterimol/B2: 3.35144	Sterimol/B3: 3.84766
Sterimol/B4: 10.9303	Sterimol/L: 15.0208

Surface and Volume Properties
Accessible surface: 596.161	Positive charged surface: 344.823	Negative charged surface: 251.338	Volume: 328.5
Hydrophobic surface: 551.071	Hydrophilic surface: 45.09

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.