MMsINC Database Search


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MMsINC code: MMs02972994

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

O(CCCCCOc1ncnc2c1cccc2)c1ccc(cc1OC)CC=C

InChI:

InChI=1/C23H26N2O3/c1-3-9-18-12-13-21(22(16-18)26-2)27-14-7-4-8-15-28-23-19-10-5-6-11-20(19)24-17-25-23/h3,5-6,10-13,16-17H,1,4,7-9,14-15H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4298 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -6.46808	SlogP: 4.99497	Reactive groups: 0

Topological Properties
Globularity: 0.011431	Sterimol/B1: 2.52351	Sterimol/B2: 2.67052	Sterimol/B3: 3.55152
Sterimol/B4: 8.85208	Sterimol/L: 23.029

Surface and Volume Properties
Accessible surface: 739.084	Positive charged surface: 531.879	Negative charged surface: 200.665	Volume: 387.375
Hydrophobic surface: 606.034	Hydrophilic surface: 133.05

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.