MMsINC Database Search


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MMsINC code: MMs03907393

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

o1cc(nc1C(N)C(CC)C)C(=O)n1c2c(cccc2)cc1

InChI:

InChI=1/C17H19N3O2/c1-3-11(2)15(18)16-19-13(10-22-16)17(21)20-9-8-12-6-4-5-7-14(12)20/h4-11,15H,3,18H2,1-2H3/t11-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9347 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.43416	SlogP: 3.4592	Reactive groups: 0

Topological Properties
Globularity: 0.057512	Sterimol/B1: 3.16325	Sterimol/B2: 3.44511	Sterimol/B3: 4.36942
Sterimol/B4: 6.14137	Sterimol/L: 16.2055

Surface and Volume Properties
Accessible surface: 545.467	Positive charged surface: 304.207	Negative charged surface: 236.717	Volume: 292.625
Hydrophobic surface: 378.159	Hydrophilic surface: 167.308

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.