MMsINC Database Search


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MMsINC code: MMs01137245

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)N1CCCCC1)-c1cc(ccc1)C

InChI:

InChI=1/C23H25N3O2/c1-17-7-6-8-19(15-17)26-22(23(27)25-13-4-3-5-14-25)16-21(24-26)18-9-11-20(28-2)12-10-18/h6-12,15-16H,3-5,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.969 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -5.40548	SlogP: 4.48242	Reactive groups: 0

Topological Properties
Globularity: 0.0602079	Sterimol/B1: 2.18881	Sterimol/B2: 2.37927	Sterimol/B3: 5.01491
Sterimol/B4: 12.0515	Sterimol/L: 17.1506

Surface and Volume Properties
Accessible surface: 665.85	Positive charged surface: 459.862	Negative charged surface: 205.988	Volume: 376.25
Hydrophobic surface: 619.049	Hydrophilic surface: 46.801

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.