MMsINC Database Search


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MMsINC code: MMs03716871

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(C)c1cc(ccc1)-c1c(CCC)c(nc(N)c1C#N)C

InChI:

InChI=1/C17H19N3O/c1-4-6-14-11(2)20-17(19)15(10-18)16(14)12-7-5-8-13(9-12)21-3/h5,7-9H,4,6H2,1-3H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8038 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -4.49087	SlogP: 3.47197	Reactive groups: 0

Topological Properties
Globularity: 0.135167	Sterimol/B1: 1.99749	Sterimol/B2: 2.84855	Sterimol/B3: 4.98719
Sterimol/B4: 9.82406	Sterimol/L: 13.8151

Surface and Volume Properties
Accessible surface: 525.079	Positive charged surface: 355.575	Negative charged surface: 168.849	Volume: 290
Hydrophobic surface: 356.242	Hydrophilic surface: 168.837

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.