MMsINC Database Search


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MMsINC code: MMs02149762

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O(C)c1cc(ccc1OC)CNC(=O)c1cnn(c1CCC)-c1ccccc1

InChI:

InChI=1/C22H25N3O3/c1-4-8-19-18(15-24-25(19)17-9-6-5-7-10-17)22(26)23-14-16-11-12-20(27-2)21(13-16)28-3/h5-7,9-13,15H,4,8,14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.622 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -4.58396	SlogP: 4.03837	Reactive groups: 0

Topological Properties
Globularity: 0.0942069	Sterimol/B1: 2.08751	Sterimol/B2: 3.79952	Sterimol/B3: 5.7176
Sterimol/B4: 7.8434	Sterimol/L: 20.0214

Surface and Volume Properties
Accessible surface: 692.795	Positive charged surface: 494.498	Negative charged surface: 198.297	Volume: 380.125
Hydrophobic surface: 596.125	Hydrophilic surface: 96.67

Pharmacophoric Properties
Hydrogen bond donors: 1	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.