MMsINC Database Search


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MMsINC code: MMs01005103

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

o1nc(nc1CN(C(=O)c1cc(ccc1C)C)C(C)C)-c1ccc(OC)cc1

InChI:

InChI=1/C22H25N3O3/c1-14(2)25(22(26)19-12-15(3)6-7-16(19)4)13-20-23-21(24-28-20)17-8-10-18(27-5)11-9-17/h6-12,14H,13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.458 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -6.64441	SlogP: 4.67924	Reactive groups: 0

Topological Properties
Globularity: 0.109034	Sterimol/B1: 2.2344	Sterimol/B2: 4.33866	Sterimol/B3: 5.27201
Sterimol/B4: 8.56377	Sterimol/L: 18.7058

Surface and Volume Properties
Accessible surface: 653.144	Positive charged surface: 411.853	Negative charged surface: 241.292	Volume: 374.25
Hydrophobic surface: 549.741	Hydrophilic surface: 103.403

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.