MMsINC Database Search


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MMsINC code: MMs01833514

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(C)c1cc(ccc1OC)\C=N/c1cc2ncn(c2cc1)C1CCCCC1

InChI:

InChI=1/C22H25N3O2/c1-26-21-11-8-16(12-22(21)27-2)14-23-17-9-10-20-19(13-17)24-15-25(20)18-6-4-3-5-7-18/h8-15,18H,3-7H2,1-2H3/b23-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.198 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.19523	SlogP: 5.4048	Reactive groups: 0

Topological Properties
Globularity: 0.0923	Sterimol/B1: 2.56424	Sterimol/B2: 2.63422	Sterimol/B3: 5.24177
Sterimol/B4: 8.68171	Sterimol/L: 16.8393

Surface and Volume Properties
Accessible surface: 624.968	Positive charged surface: 485.285	Negative charged surface: 139.682	Volume: 361.375
Hydrophobic surface: 546.265	Hydrophilic surface: 78.703

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: 1

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Ions/Tautomers related molecules: no related molecules available.