MMsINC Database Search


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MMsINC code: MMs03290571

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

Oc1ccc(cc1/C(=N\CCCC\N=C(\C)/c1cc(ccc1O)C)/C)C

InChI:

InChI=1/C22H28N2O2/c1-15-7-9-21(25)19(13-15)17(3)23-11-5-6-12-24-18(4)20-14-16(2)8-10-22(20)26/h7-10,13-14,25-26H,5-6,11-12H2,1-4H3/b23-17-,24-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.698 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -4.62078	SlogP: 4.81304	Reactive groups: 0

Topological Properties
Globularity: 0.0463015	Sterimol/B1: 3.35939	Sterimol/B2: 4.42449	Sterimol/B3: 4.61369
Sterimol/B4: 5.86881	Sterimol/L: 18.5902

Surface and Volume Properties
Accessible surface: 682.652	Positive charged surface: 452.655	Negative charged surface: 229.997	Volume: 371.125
Hydrophobic surface: 586.51	Hydrophilic surface: 96.142

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.