MMsINC Database Search


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MMsINC code: MMs02887394

Type: Neutral
Formula: C₂₆H₂₅N₃O₂

SMILES:

O(CCCC)c1ccccc1Cn1c2c(cc(OC)cc2)c2nc3c(nc12)cccc3

InChI:

InChI=1/C26H25N3O2/c1-3-4-15-31-24-12-8-5-9-18(24)17-29-23-14-13-19(30-2)16-20(23)25-26(29)28-22-11-7-6-10-21(22)27-25/h5-14,16H,3-4,15,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.761 kcal/mol

Physical Properties
Molecular Weight: 411.505 g/mol	logS: -7.30595	SlogP: 6.2399	Reactive groups: 0

Topological Properties
Globularity: 0.121072	Sterimol/B1: 2.14531	Sterimol/B2: 7.02272	Sterimol/B3: 7.85075
Sterimol/B4: 8.39413	Sterimol/L: 17.5077

Surface and Volume Properties
Accessible surface: 732.773	Positive charged surface: 493.999	Negative charged surface: 234.342	Volume: 409.75
Hydrophobic surface: 656.853	Hydrophilic surface: 75.92

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.