MMsINC Database Search


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MMsINC code: MMs00496334

Type: Neutral
Formula: C₁₅H₂₁N₃O₃

SMILES:

O(N1C(CC(=NO)CC1(C)C)(C)C)C(=O)c1ncccc1

InChI:

InChI=1/C15H21N3O3/c1-14(2)9-11(17-20)10-15(3,4)18(14)21-13(19)12-7-5-6-8-16-12/h5-8,20H,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.845 kcal/mol

Physical Properties
Molecular Weight: 291.351 g/mol	logS: -1.80235	SlogP: 2.6366	Reactive groups: 0

Topological Properties
Globularity: 0.160063	Sterimol/B1: 2.84414	Sterimol/B2: 3.09239	Sterimol/B3: 4.85071
Sterimol/B4: 6.53611	Sterimol/L: 15.3004

Surface and Volume Properties
Accessible surface: 508.505	Positive charged surface: 330.534	Negative charged surface: 177.971	Volume: 282.375
Hydrophobic surface: 352.389	Hydrophilic surface: 156.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.