MMsINC Database Search


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MMsINC code: MMs03429364

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

o1c2c(nc1CNC1=C(C)C(CC)=C(NC1=O)C)cccc2

InChI:

InChI=1/C17H19N3O2/c1-4-12-10(2)16(17(21)19-11(12)3)18-9-15-20-13-7-5-6-8-14(13)22-15/h5-8,18H,4,9H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8831 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.60784	SlogP: 3.2716	Reactive groups: 0

Topological Properties
Globularity: 0.048813	Sterimol/B1: 2.28963	Sterimol/B2: 3.16759	Sterimol/B3: 4.66003
Sterimol/B4: 6.55365	Sterimol/L: 16.5169

Surface and Volume Properties
Accessible surface: 553.018	Positive charged surface: 339.636	Negative charged surface: 213.382	Volume: 291.125
Hydrophobic surface: 416.833	Hydrophilic surface: 136.185

Pharmacophoric Properties
Hydrogen bond donors: 2	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.