MMsINC Database Search


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MMsINC code: MMs00341260

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O(CCn1nnc2c1cccc2)c1cc(C)c(cc1)C

InChI:

InChI=1/C16H17N3O/c1-12-7-8-14(11-13(12)2)20-10-9-19-16-6-4-3-5-15(16)17-18-19/h3-8,11H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0925 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.84323	SlogP: 3.39354	Reactive groups: 0

Topological Properties
Globularity: 0.0673684	Sterimol/B1: 2.53906	Sterimol/B2: 3.84852	Sterimol/B3: 4.49617
Sterimol/B4: 5.78371	Sterimol/L: 15.8219

Surface and Volume Properties
Accessible surface: 528.182	Positive charged surface: 297.006	Negative charged surface: 231.176	Volume: 269.875
Hydrophobic surface: 462.738	Hydrophilic surface: 65.444

Pharmacophoric Properties
Hydrogen bond donors: 0	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.