MMsINC Database Search


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MMsINC code: MMs00833880

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(Cc1cc(nc(NCCc2ccccc2)c1C#N)C)C

InChI:

InChI=1/C17H19N3O/c1-13-10-15(12-21-2)16(11-18)17(20-13)19-9-8-14-6-4-3-5-7-14/h3-7,10H,8-9,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2667 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -2.84435	SlogP: 3.32907	Reactive groups: 0

Topological Properties
Globularity: 0.0423741	Sterimol/B1: 1.969	Sterimol/B2: 3.61612	Sterimol/B3: 3.61866
Sterimol/B4: 8.73354	Sterimol/L: 18.1242

Surface and Volume Properties
Accessible surface: 581.549	Positive charged surface: 392.69	Negative charged surface: 188.86	Volume: 295.5
Hydrophobic surface: 487.09	Hydrophilic surface: 94.459

Pharmacophoric Properties
Hydrogen bond donors: 1	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.