MMsINC Database Search


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MMsINC code: MMs00126147

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O(CC(=O)NCc1ccncc1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C17H20N2O2/c1-12-8-13(2)17(14(3)9-12)21-11-16(20)19-10-15-4-6-18-7-5-15/h4-9H,10-11H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4452 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -2.91245	SlogP: 2.96846	Reactive groups: 0

Topological Properties
Globularity: 0.0535738	Sterimol/B1: 2.24077	Sterimol/B2: 4.74937	Sterimol/B3: 4.75203
Sterimol/B4: 5.13298	Sterimol/L: 17.3722

Surface and Volume Properties
Accessible surface: 571.564	Positive charged surface: 389.946	Negative charged surface: 181.617	Volume: 293.125
Hydrophobic surface: 499.733	Hydrophilic surface: 71.831

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.