MMsINC Database Search


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MMsINC code: MMs03179648

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

O=C(N(Cc1ccccc1)c1ncccc1)N(CC)CC

InChI:

InChI=1/C17H21N3O/c1-3-19(4-2)17(21)20(16-12-8-9-13-18-16)14-15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.596 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -2.69165	SlogP: 3.8164	Reactive groups: 0

Topological Properties
Globularity: 0.309773	Sterimol/B1: 2.29236	Sterimol/B2: 4.41159	Sterimol/B3: 5.99589
Sterimol/B4: 6.43039	Sterimol/L: 12.1952

Surface and Volume Properties
Accessible surface: 497.419	Positive charged surface: 326.16	Negative charged surface: 171.259	Volume: 294.25
Hydrophobic surface: 417.087	Hydrophilic surface: 80.332

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.