MMsINC Database Search


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MMsINC code: MMs01190960

Type: Neutral
Formula: C₁₇H₂₃N₃O

SMILES:

O=C(NCc1cccnc1)c1n(CC)c(C)c(CC)c1C

InChI:

InChI=1/C17H23N3O/c1-5-15-12(3)16(20(6-2)13(15)4)17(21)19-11-14-8-7-9-18-10-14/h7-10H,5-6,11H2,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7833 kcal/mol

Physical Properties
Molecular Weight: 285.391 g/mol	logS: -2.00768	SlogP: 3.54501	Reactive groups: 0

Topological Properties
Globularity: 0.138182	Sterimol/B1: 2.14125	Sterimol/B2: 2.59911	Sterimol/B3: 5.61478
Sterimol/B4: 8.33535	Sterimol/L: 14.5345

Surface and Volume Properties
Accessible surface: 565.277	Positive charged surface: 395.443	Negative charged surface: 169.834	Volume: 304.75
Hydrophobic surface: 458.487	Hydrophilic surface: 106.79

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.