MMsINC Database Search


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MMsINC code: MMs02337375

Type: Neutral
Formula: C₂₄H₂₂N₂O₂

SMILES:

O(CC)c1cc(ccc1OCC)\C=N\N=C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C24H22N2O2/c1-3-27-22-14-13-17(15-23(22)28-4-2)16-25-26-24-20-11-7-5-9-18(20)19-10-6-8-12-21(19)24/h5-16H,3-4H2,1-2H3/b25-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.643 kcal/mol

Physical Properties
Molecular Weight: 370.452 g/mol	logS: -7.09566	SlogP: 5.3359	Reactive groups: 0

Topological Properties
Globularity: 0.00538387	Sterimol/B1: 2.37759	Sterimol/B2: 2.37823	Sterimol/B3: 2.81067
Sterimol/B4: 9.34041	Sterimol/L: 18.3697

Surface and Volume Properties
Accessible surface: 692.448	Positive charged surface: 433.129	Negative charged surface: 247.388	Volume: 376.25
Hydrophobic surface: 593.774	Hydrophilic surface: 98.674

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.