MMsINC Database Search


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MMsINC code: MMs01221043

Type: Neutral
Formula: C₁₈H₂₅N₃O₂

SMILES:

O1N=C(CC1CN(C(=O)CC(C)(C)C)CC=C)c1cccnc1

InChI:

InChI=1/C18H25N3O2/c1-5-9-21(17(22)11-18(2,3)4)13-15-10-16(20-23-15)14-7-6-8-19-12-14/h5-8,12,15H,1,9-11,13H2,2-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1333 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -3.00756	SlogP: 3.0254	Reactive groups: 0

Topological Properties
Globularity: 0.052558	Sterimol/B1: 1.969	Sterimol/B2: 3.51666	Sterimol/B3: 4.73508
Sterimol/B4: 8.21238	Sterimol/L: 17.3065

Surface and Volume Properties
Accessible surface: 593.764	Positive charged surface: 408.039	Negative charged surface: 185.725	Volume: 327.75
Hydrophobic surface: 429.824	Hydrophilic surface: 163.94

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.