MMsINC Database Search


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MMsINC code: MMs01748914

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C1N(CC(C1)c1nc2c(n1CC(C)C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C22H25N3O/c1-15(2)13-25-20-7-5-4-6-19(20)23-22(25)17-12-21(26)24(14-17)18-10-8-16(3)9-11-18/h4-11,15,17H,12-14H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6321 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -4.56587	SlogP: 4.78762	Reactive groups: 0

Topological Properties
Globularity: 0.107957	Sterimol/B1: 2.71514	Sterimol/B2: 5.5186	Sterimol/B3: 5.93546
Sterimol/B4: 5.99488	Sterimol/L: 17.6956

Surface and Volume Properties
Accessible surface: 626.318	Positive charged surface: 389.026	Negative charged surface: 237.292	Volume: 355.875
Hydrophobic surface: 537.448	Hydrophilic surface: 88.87

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.