MMsINC Database Search


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MMsINC code: MMs02183609

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

O=C(Nc1c(cccc1C)C)c1ncc(nc1)C(C)(C)C

InChI:

InChI=1/C17H21N3O/c1-11-7-6-8-12(2)15(11)20-16(21)13-9-19-14(10-18-13)17(3,4)5/h6-10H,1-5H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.298 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -2.23115	SlogP: 3.64324	Reactive groups: 0

Topological Properties
Globularity: 0.0617072	Sterimol/B1: 2.14162	Sterimol/B2: 3.32426	Sterimol/B3: 3.94689
Sterimol/B4: 7.19318	Sterimol/L: 16.3807

Surface and Volume Properties
Accessible surface: 548.379	Positive charged surface: 368.137	Negative charged surface: 180.242	Volume: 294.25
Hydrophobic surface: 448.029	Hydrophilic surface: 100.35

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.