MMsINC Database Search


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MMsINC code: MMs00081039

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(C)c1c(nc(nc1NC(=O)C(C)C)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.774 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.91173	SlogP: 3.24912	Reactive groups: 0

Topological Properties
Globularity: 0.0596373	Sterimol/B1: 1.98905	Sterimol/B2: 3.23106	Sterimol/B3: 3.25754
Sterimol/B4: 8.70751	Sterimol/L: 16.0536

Surface and Volume Properties
Accessible surface: 549.649	Positive charged surface: 341.881	Negative charged surface: 205.424	Volume: 296.125
Hydrophobic surface: 428.13	Hydrophilic surface: 121.519

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.