MMsINC Database Search


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MMsINC code: MMs02789399

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2)CC

InChI:

InChI=1/C17H17N3O/c1-3-16(21)18-15-10-12(9-8-11(15)2)17-19-13-6-4-5-7-14(13)20-17/h4-10H,3H2,1-2H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1642 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -5.06193	SlogP: 3.88682	Reactive groups: 0

Topological Properties
Globularity: 0.0127903	Sterimol/B1: 2.14558	Sterimol/B2: 2.55469	Sterimol/B3: 3.06373
Sterimol/B4: 9.17202	Sterimol/L: 15.2684

Surface and Volume Properties
Accessible surface: 544.126	Positive charged surface: 335.712	Negative charged surface: 208.414	Volume: 278
Hydrophobic surface: 454.37	Hydrophilic surface: 89.756

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.