MMsINC Database Search


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MMsINC code: MMs01361249

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(N1CCN(CC1)C(=O)C)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C17H19N3O2/c1-12-11-15(14-5-3-4-6-16(14)18-12)17(22)20-9-7-19(8-10-20)13(2)21/h3-6,11H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.363 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -2.54973	SlogP: 1.84752	Reactive groups: 0

Topological Properties
Globularity: 0.134009	Sterimol/B1: 1.969	Sterimol/B2: 3.48151	Sterimol/B3: 4.28309
Sterimol/B4: 8.78247	Sterimol/L: 14.0131

Surface and Volume Properties
Accessible surface: 527.63	Positive charged surface: 343.967	Negative charged surface: 179.633	Volume: 289.625
Hydrophobic surface: 446.209	Hydrophilic surface: 81.421

Pharmacophoric Properties
Hydrogen bond donors: 0	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.