MMsINC Database Search


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MMsINC code: MMs00228701

Type: Neutral
Formula: C₂₂H₂₁NO

SMILES:

OC(CC=C)(CC=C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C22H21NO/c1-3-14-22(24,15-4-2)19-16-21(17-10-6-5-7-11-17)23-20-13-9-8-12-18(19)20/h3-13,16,24H,1-2,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.14 kcal/mol

Physical Properties
Molecular Weight: 315.416 g/mol	logS: -5.52282	SlogP: 5.5531	Reactive groups: 0

Topological Properties
Globularity: 0.148983	Sterimol/B1: 2.35812	Sterimol/B2: 4.44102	Sterimol/B3: 6.5406
Sterimol/B4: 6.91931	Sterimol/L: 15.6076

Surface and Volume Properties
Accessible surface: 562.698	Positive charged surface: 310.344	Negative charged surface: 246.104	Volume: 328.75
Hydrophobic surface: 441.266	Hydrophilic surface: 121.432

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.