MMsINC Database Search


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MMsINC code: MMs00958606

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

o1nc(nc1CN(C(=O)c1ccc(cc1C)C)C(C)C)-c1ccccc1

InChI:

InChI=1/C21H23N3O2/c1-14(2)24(21(25)18-11-10-15(3)12-16(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)=110.056 kcal/mol

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

Topological Properties
Globularity: 0.125817	Sterimol/B1: 2.51764	Sterimol/B2: 3.30344	Sterimol/B3: 6.19673
Sterimol/B4: 6.80095	Sterimol/L: 17.4126

Surface and Volume Properties
Accessible surface: 613.228	Positive charged surface: 356.69	Negative charged surface: 256.538	Volume: 352.125
Hydrophobic surface: 513.963	Hydrophilic surface: 99.265

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.