MMsINC Database Search


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MMsINC code: MMs01134375

Type: Neutral
Formula: C₂₃H₂₅N₃O₃

SMILES:

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

InChI:

InChI=1/C23H25N3O3/c1-28-19-11-9-18(10-12-19)26-22(23(27)25-13-4-3-5-14-25)16-21(24-26)17-7-6-8-20(15-17)29-2/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)=133.339 kcal/mol

Physical Properties
Molecular Weight: 391.471 g/mol	logS: -4.98194	SlogP: 4.1826	Reactive groups: 0

Topological Properties
Globularity: 0.0433849	Sterimol/B1: 2.23026	Sterimol/B2: 2.57836	Sterimol/B3: 3.98
Sterimol/B4: 12.0102	Sterimol/L: 17.2367

Surface and Volume Properties
Accessible surface: 677.71	Positive charged surface: 488.851	Negative charged surface: 188.859	Volume: 381.625
Hydrophobic surface: 619.131	Hydrophilic surface: 58.579

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.