MMsINC Database Search


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MMsINC code: MMs01750788

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C1CC(Cc2nc(ncc12)N1CCc2c1cccc2)(C)C

InChI:

InChI=1/C18H19N3O/c1-18(2)9-14-13(16(22)10-18)11-19-17(20-14)21-8-7-12-5-3-4-6-15(12)21/h3-6,11H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4569 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.58045	SlogP: 3.32584	Reactive groups: 0

Topological Properties
Globularity: 0.0485137	Sterimol/B1: 3.06088	Sterimol/B2: 3.26879	Sterimol/B3: 3.79544
Sterimol/B4: 7.00136	Sterimol/L: 14.538

Surface and Volume Properties
Accessible surface: 520.589	Positive charged surface: 353.68	Negative charged surface: 166.909	Volume: 289.625
Hydrophobic surface: 421.569	Hydrophilic surface: 99.02

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.