MMsINC Database Search


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MMsINC code: MMs00101930

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O(CC(O)Cn1nc(cc1C)C)c1ccccc1C

InChI:

InChI=1/C15H20N2O2/c1-11-6-4-5-7-15(11)19-10-14(18)9-17-13(3)8-12(2)16-17/h4-8,14,18H,9-10H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7345 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -2.14436	SlogP: 2.51466	Reactive groups: 0

Topological Properties
Globularity: 0.0890936	Sterimol/B1: 2.22183	Sterimol/B2: 3.24054	Sterimol/B3: 4.3966
Sterimol/B4: 6.25907	Sterimol/L: 16.5333

Surface and Volume Properties
Accessible surface: 540.487	Positive charged surface: 351.186	Negative charged surface: 189.301	Volume: 270.5
Hydrophobic surface: 486.453	Hydrophilic surface: 54.034

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.