MMsINC Database Search


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MMsINC code: MMs00692138

Type: Neutral
Formula: C₂₆H₂₃N₃O₂

SMILES:

O1CCN(CC1)c1nc(nc(Oc2ccc(cc2)-c2ccccc2)c1)-c1ccccc1

InChI:

InChI=1/C26H23N3O2/c1-3-7-20(8-4-1)21-11-13-23(14-12-21)31-25-19-24(29-15-17-30-18-16-29)27-26(28-25)22-9-5-2-6-10-22/h1-14,19H,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.904 kcal/mol

Physical Properties
Molecular Weight: 409.489 g/mol	logS: -8.0239	SlogP: 5.4395	Reactive groups: 0

Topological Properties
Globularity: 0.0492385	Sterimol/B1: 3.53043	Sterimol/B2: 4.20515	Sterimol/B3: 4.27748
Sterimol/B4: 7.48809	Sterimol/L: 19.509

Surface and Volume Properties
Accessible surface: 700.619	Positive charged surface: 428.193	Negative charged surface: 257.832	Volume: 402.375
Hydrophobic surface: 653.721	Hydrophilic surface: 46.898

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: 0

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Ions/Tautomers related molecules: no related molecules available.