MMsINC Database Search


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MMsINC code: MMs00879781

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C1Nc2n(nc(c2)-c2ccccc2)C(=O)C1CCC(C)C

InChI:

InChI=1/C17H19N3O2/c1-11(2)8-9-13-16(21)18-15-10-14(19-20(15)17(13)22)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3,(H,18,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3656 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -5.30418	SlogP: 3.1948	Reactive groups: 0

Topological Properties
Globularity: 0.0486472	Sterimol/B1: 3.84087	Sterimol/B2: 3.94893	Sterimol/B3: 3.98222
Sterimol/B4: 4.00387	Sterimol/L: 18.2347

Surface and Volume Properties
Accessible surface: 550.176	Positive charged surface: 322.222	Negative charged surface: 227.954	Volume: 290.25
Hydrophobic surface: 387.402	Hydrophilic surface: 162.774

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

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.