MMsINC Database Search


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MMsINC code: MMs00884491

Type: Neutral
Formula: C₂₆H₂₃N₃O₂

SMILES:

O(C)c1ccccc1CN1C=C2C(=NN=C2c2ccccc2)c2cc(OCC)ccc12

InChI:

InChI=1/C26H23N3O2/c1-3-31-20-13-14-23-21(15-20)26-22(25(27-28-26)18-9-5-4-6-10-18)17-29(23)16-19-11-7-8-12-24(19)30-2/h4-15,17H,3,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.535 kcal/mol

Physical Properties
Molecular Weight: 409.489 g/mol	logS: -6.79362	SlogP: 5.4714	Reactive groups: 0

Topological Properties
Globularity: 0.0547745	Sterimol/B1: 3.1395	Sterimol/B2: 3.73235	Sterimol/B3: 4.23153
Sterimol/B4: 8.78309	Sterimol/L: 18.6829

Surface and Volume Properties
Accessible surface: 671.685	Positive charged surface: 418.926	Negative charged surface: 252.759	Volume: 402.5
Hydrophobic surface: 572.616	Hydrophilic surface: 99.069

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: 0

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Ions/Tautomers related molecules: no related molecules available.