MMsINC Database Search


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MMsINC code: MMs00699795

Type: Neutral
Formula: C₂₂H₂₇N₃O

SMILES:

O(CCCNc1nc(nc2c1cccc2)-c1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C22H27N3O/c1-22(2,3)17-12-10-16(11-13-17)20-24-19-9-6-5-8-18(19)21(25-20)23-14-7-15-26-4/h5-6,8-13H,7,14-15H2,1-4H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.971 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -7.29179	SlogP: 5.0427	Reactive groups: 0

Topological Properties
Globularity: 0.0276249	Sterimol/B1: 2.37496	Sterimol/B2: 4.87427	Sterimol/B3: 6.12538
Sterimol/B4: 8.93307	Sterimol/L: 16.8396

Surface and Volume Properties
Accessible surface: 672.284	Positive charged surface: 459.987	Negative charged surface: 201.226	Volume: 368.125
Hydrophobic surface: 565.268	Hydrophilic surface: 107.016

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.