MMsINC Database Search


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MMsINC code: MMs00848271

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1ccccc1-c1[nH]c2c(n1)cccc2)C(C)C

InChI:

InChI=1/C17H17N3O/c1-11(2)17(21)20-13-8-4-3-7-12(13)16-18-14-9-5-6-10-15(14)19-16/h3-11H,1-2H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4864 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -5.10323	SlogP: 3.8244	Reactive groups: 0

Topological Properties
Globularity: 0.0423765	Sterimol/B1: 2.53337	Sterimol/B2: 2.91102	Sterimol/B3: 4.10427
Sterimol/B4: 8.83299	Sterimol/L: 14.18

Surface and Volume Properties
Accessible surface: 523.863	Positive charged surface: 318.23	Negative charged surface: 205.633	Volume: 277.5
Hydrophobic surface: 437.964	Hydrophilic surface: 85.899

Pharmacophoric Properties
Hydrogen bond donors: 3	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.