MMsINC Database Search


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MMsINC code: MMs00528080

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

o1c2c(nc1N1CCN(CC1)C(=O)c1ccc(cc1)C(C)(C)C)cccc2

InChI:

InChI=1/C22H25N3O2/c1-22(2,3)17-10-8-16(9-11-17)20(26)24-12-14-25(15-13-24)21-23-18-6-4-5-7-19(18)27-21/h4-11H,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.689 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -6.54694	SlogP: 4.0877	Reactive groups: 0

Topological Properties
Globularity: 0.0616589	Sterimol/B1: 2.32013	Sterimol/B2: 3.46204	Sterimol/B3: 4.03581
Sterimol/B4: 7.80675	Sterimol/L: 19.011

Surface and Volume Properties
Accessible surface: 644.178	Positive charged surface: 428.824	Negative charged surface: 215.354	Volume: 363.125
Hydrophobic surface: 509.889	Hydrophilic surface: 134.289

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.