MMsINC Database Search


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MMsINC code: MMs03739488

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(CC)c1ccc(cc1)-c1c(CC)c(nc(N)c1C#N)C

InChI:

InChI=1/C17H19N3O/c1-4-14-11(3)20-17(19)15(10-18)16(14)12-6-8-13(9-7-12)21-5-2/h6-9H,4-5H2,1-3H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4268 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -4.30286	SlogP: 3.47197	Reactive groups: 0

Topological Properties
Globularity: 0.0785373	Sterimol/B1: 2.45658	Sterimol/B2: 2.57112	Sterimol/B3: 4.60773
Sterimol/B4: 8.42432	Sterimol/L: 15.2865

Surface and Volume Properties
Accessible surface: 529.544	Positive charged surface: 350.259	Negative charged surface: 178.203	Volume: 289.125
Hydrophobic surface: 343.202	Hydrophilic surface: 186.342

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.