MMsINC Database Search


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MMsINC code: MMs00877241

Type: Neutral
Formula: C₁₇H₂₃N₃O

SMILES:

O=C(NC(C)c1nc2c(n1CC=C)cccc2)C(C)(C)C

InChI:

InChI=1/C17H23N3O/c1-6-11-20-14-10-8-7-9-13(14)19-15(20)12(2)18-16(21)17(3,4)5/h6-10,12H,1,11H2,2-5H3,(H,18,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0631 kcal/mol

Physical Properties
Molecular Weight: 285.391 g/mol	logS: -3.11265	SlogP: 3.8075	Reactive groups: 0

Topological Properties
Globularity: 0.156602	Sterimol/B1: 2.06976	Sterimol/B2: 5.2044	Sterimol/B3: 5.59164
Sterimol/B4: 6.71057	Sterimol/L: 14.861

Surface and Volume Properties
Accessible surface: 557.823	Positive charged surface: 339.615	Negative charged surface: 218.208	Volume: 303.625
Hydrophobic surface: 394.036	Hydrophilic surface: 163.787

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.