MMsINC Database Search


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MMsINC code: MMs00868842

Type: Neutral
Formula: C₂₄H₂₂N₂O₂

SMILES:

O(c1ccc(cc1)C)c1nc(nc2c1cccc2)-c1ccc(OCCC)cc1

InChI:

InChI=1/C24H22N2O2/c1-3-16-27-19-14-10-18(11-15-19)23-25-22-7-5-4-6-21(22)24(26-23)28-20-12-8-17(2)9-13-20/h4-15H,3,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.067 kcal/mol

Physical Properties
Molecular Weight: 370.452 g/mol	logS: -7.96733	SlogP: 6.18632	Reactive groups: 0

Topological Properties
Globularity: 0.00954503	Sterimol/B1: 2.44967	Sterimol/B2: 2.56177	Sterimol/B3: 7.37739
Sterimol/B4: 7.69806	Sterimol/L: 17.7424

Surface and Volume Properties
Accessible surface: 677.295	Positive charged surface: 400.387	Negative charged surface: 264.422	Volume: 371.75
Hydrophobic surface: 613.861	Hydrophilic surface: 63.434

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.