MMsINC Database Search


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MMsINC code: MMs00838917

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

o1nc(nc1CNc1cc(ccc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C17H17N3O/c1-12-6-8-14(9-7-12)17-19-16(21-20-17)11-18-15-5-3-4-13(2)10-15/h3-10,18H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2883 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -5.69593	SlogP: 4.23194	Reactive groups: 0

Topological Properties
Globularity: 0.0438414	Sterimol/B1: 3.05777	Sterimol/B2: 3.29745	Sterimol/B3: 4.13204
Sterimol/B4: 4.98693	Sterimol/L: 18.5568

Surface and Volume Properties
Accessible surface: 565.435	Positive charged surface: 325.347	Negative charged surface: 240.088	Volume: 280.25
Hydrophobic surface: 490.791	Hydrophilic surface: 74.644

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.