MMsINC Database Search


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MMsINC code: MMs00590754

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O(C)c1ccccc1\C=N/N1CCN(CC1)c1ccc(cc1)C

InChI:

InChI=1/C19H23N3O/c1-16-7-9-18(10-8-16)21-11-13-22(14-12-21)20-15-17-5-3-4-6-19(17)23-2/h3-10,15H,11-14H2,1-2H3/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=211.581 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -3.65352	SlogP: 3.15972	Reactive groups: 0

Topological Properties
Globularity: 0.080813	Sterimol/B1: 3.03952	Sterimol/B2: 4.32619	Sterimol/B3: 4.49966
Sterimol/B4: 5.30005	Sterimol/L: 18.0138

Surface and Volume Properties
Accessible surface: 571.993	Positive charged surface: 416.088	Negative charged surface: 155.905	Volume: 317.25
Hydrophobic surface: 519.647	Hydrophilic surface: 52.346

Pharmacophoric Properties
Hydrogen bond donors: 0	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.