MMsINC Database Search


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MMsINC code: MMs00967756

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

o1nc(nc1CCC(=O)N(C)c1cc(C)c(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C21H23N3O2/c1-14-5-8-17(9-6-14)21-22-19(26-23-21)11-12-20(25)24(4)18-10-7-15(2)16(3)13-18/h5-10,13H,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.267 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -6.41288	SlogP: 4.25743	Reactive groups: 0

Topological Properties
Globularity: 0.0306956	Sterimol/B1: 3.42112	Sterimol/B2: 3.42848	Sterimol/B3: 4.44019
Sterimol/B4: 4.84648	Sterimol/L: 21.5936

Surface and Volume Properties
Accessible surface: 664.083	Positive charged surface: 418.387	Negative charged surface: 245.696	Volume: 352.125
Hydrophobic surface: 590.36	Hydrophilic surface: 73.723

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.