MMsINC Database Search


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MMsINC code: MMs01700903

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O(C)c1ccc(N2CCN(CC2)\C(=N/C)\c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.514 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -3.44076	SlogP: 2.8938	Reactive groups: 0

Topological Properties
Globularity: 0.0939247	Sterimol/B1: 1.969	Sterimol/B2: 3.06596	Sterimol/B3: 4.46269
Sterimol/B4: 8.95938	Sterimol/L: 16.4885

Surface and Volume Properties
Accessible surface: 570.552	Positive charged surface: 413.742	Negative charged surface: 156.811	Volume: 321.25
Hydrophobic surface: 528.939	Hydrophilic surface: 41.613

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.