MMsINC Database Search


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MMsINC code: MMs02270022

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O(C(=O)c1cc(nc2c1cccc2)N1CCCCC1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9092 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.67518	SlogP: 3.4018	Reactive groups: 0

Topological Properties
Globularity: 0.0393036	Sterimol/B1: 1.969	Sterimol/B2: 3.09711	Sterimol/B3: 3.16435
Sterimol/B4: 10.9304	Sterimol/L: 13.5476

Surface and Volume Properties
Accessible surface: 544.21	Positive charged surface: 388.34	Negative charged surface: 149.912	Volume: 285.875
Hydrophobic surface: 462.717	Hydrophilic surface: 81.493

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.