MMsINC Database Search


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MMsINC code: MMs00584792

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O(C)c1ccccc1N1CCN(\N=C(/C)\c2ccccc2)CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.212 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -3.48576	SlogP: 3.2414	Reactive groups: 0

Topological Properties
Globularity: 0.0848516	Sterimol/B1: 2.37422	Sterimol/B2: 3.45544	Sterimol/B3: 3.83828
Sterimol/B4: 7.64159	Sterimol/L: 15.2183

Surface and Volume Properties
Accessible surface: 577.322	Positive charged surface: 413.545	Negative charged surface: 163.777	Volume: 322
Hydrophobic surface: 548.09	Hydrophilic surface: 29.232

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.