MMsINC Database Search


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MMsINC code: MMs01674920

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

o1c2c(nc1CN1C(=O)C3(NC1=O)CCC(CC3)C)cccc2

InChI:

InChI=1/C17H19N3O3/c1-11-6-8-17(9-7-11)15(21)20(16(22)19-17)10-14-18-12-4-2-3-5-13(12)23-14/h2-5,11H,6-10H2,1H3,(H,19,22)/t11-,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7401 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -4.25058	SlogP: 3.0949	Reactive groups: 0

Topological Properties
Globularity: 0.0970373	Sterimol/B1: 2.31097	Sterimol/B2: 3.64529	Sterimol/B3: 4.19666
Sterimol/B4: 7.49822	Sterimol/L: 15.3509

Surface and Volume Properties
Accessible surface: 543.096	Positive charged surface: 360.309	Negative charged surface: 182.788	Volume: 292.25
Hydrophobic surface: 400.186	Hydrophilic surface: 142.91

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.