MMsINC Database Search


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MMsINC code: MMs02674677

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C(Nc1ccc(cc1C)C)NCc1ncccc1

InChI:

InChI=1/C15H17N3O/c1-11-6-7-14(12(2)9-11)18-15(19)17-10-13-5-3-4-8-16-13/h3-9H,10H2,1-2H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6268 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -2.72526	SlogP: 3.28654	Reactive groups: 0

Topological Properties
Globularity: 0.0392165	Sterimol/B1: 3.2825	Sterimol/B2: 3.32904	Sterimol/B3: 3.94083
Sterimol/B4: 5.346	Sterimol/L: 17.171

Surface and Volume Properties
Accessible surface: 530.834	Positive charged surface: 345.32	Negative charged surface: 185.514	Volume: 258.875
Hydrophobic surface: 456.423	Hydrophilic surface: 74.411

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.