MMsINC Database Search


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MMsINC code: MMs00699794

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O(CCNc1nc(nc2c1cccc2)-c1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C21H25N3O/c1-21(2,3)16-11-9-15(10-12-16)19-23-18-8-6-5-7-17(18)20(24-19)22-13-14-25-4/h5-12H,13-14H2,1-4H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1117 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -7.09002	SlogP: 4.6526	Reactive groups: 0

Topological Properties
Globularity: 0.0301762	Sterimol/B1: 2.41904	Sterimol/B2: 4.81577	Sterimol/B3: 5.95924
Sterimol/B4: 7.08228	Sterimol/L: 16.9634

Surface and Volume Properties
Accessible surface: 638.966	Positive charged surface: 434.738	Negative charged surface: 193.157	Volume: 350
Hydrophobic surface: 534.809	Hydrophilic surface: 104.157

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.