MMsINC Database Search


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MMsINC code: MMs00095272

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(Nc1n(nc(c1)-c1ccc(cc1)C(C)(C)C)-c1ccccc1)C

InChI:

InChI=1/C21H23N3O/c1-15(25)22-20-14-19(23-24(20)18-8-6-5-7-9-18)16-10-12-17(13-11-16)21(2,3)4/h5-14H,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.618 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -6.47426	SlogP: 4.7952	Reactive groups: 0

Topological Properties
Globularity: 0.0295962	Sterimol/B1: 2.51954	Sterimol/B2: 3.34382	Sterimol/B3: 3.8998
Sterimol/B4: 9.7231	Sterimol/L: 16.8172

Surface and Volume Properties
Accessible surface: 619.411	Positive charged surface: 353.219	Negative charged surface: 266.192	Volume: 342.5
Hydrophobic surface: 516.977	Hydrophilic surface: 102.434

Pharmacophoric Properties
Hydrogen bond donors: 1	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.