MMsINC Database Search


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MMsINC code: MMs01005101

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

o1nc(nc1CN(C(=O)c1cc(ccc1C)C)C(C)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.451 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -6.59403	SlogP: 4.67064	Reactive groups: 0

Topological Properties
Globularity: 0.141675	Sterimol/B1: 2.24281	Sterimol/B2: 4.43011	Sterimol/B3: 4.73717
Sterimol/B4: 8.29985	Sterimol/L: 16.9043

Surface and Volume Properties
Accessible surface: 610.13	Positive charged surface: 352.83	Negative charged surface: 257.301	Volume: 351.375
Hydrophobic surface: 517.323	Hydrophilic surface: 92.807

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.