MMsINC Database Search


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MMsINC code: MMs03097281

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O1CCN(CC1)c1nc(nc2c1cccc2)\C=C\c1ccccc1

InChI:

InChI=1/C20H19N3O/c1-2-6-16(7-3-1)10-11-19-21-18-9-5-4-8-17(18)20(22-19)23-12-14-24-15-13-23/h1-11H,12-15H2/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.644 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -4.74367	SlogP: 3.6368	Reactive groups: 0

Topological Properties
Globularity: 0.043442	Sterimol/B1: 3.57735	Sterimol/B2: 3.5791	Sterimol/B3: 3.94275
Sterimol/B4: 7.90902	Sterimol/L: 15.8092

Surface and Volume Properties
Accessible surface: 584.92	Positive charged surface: 384.775	Negative charged surface: 196.792	Volume: 320.875
Hydrophobic surface: 536.49	Hydrophilic surface: 48.43

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.