MMsINC Database Search


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MMsINC code: MMs02819684

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C(Nc1ccccc1CC)Nc1nccc(c1)C

InChI:

InChI=1/C15H17N3O/c1-3-12-6-4-5-7-13(12)17-15(19)18-14-10-11(2)8-9-16-14/h4-10H,3H2,1-2H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6227 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -3.45478	SlogP: 3.59639	Reactive groups: 0

Topological Properties
Globularity: 0.0224185	Sterimol/B1: 2.22189	Sterimol/B2: 2.53033	Sterimol/B3: 3.43832
Sterimol/B4: 7.50669	Sterimol/L: 15.3634

Surface and Volume Properties
Accessible surface: 506.648	Positive charged surface: 336.952	Negative charged surface: 169.695	Volume: 258.625
Hydrophobic surface: 424.352	Hydrophilic surface: 82.296

Pharmacophoric Properties
Hydrogen bond donors: 2	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.