MMsINC Database Search


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MMsINC code: MMs00532615

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O=C(C(=O)NC1CCCCC1)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C17H20N2O2/c1-19-11-14(13-9-5-6-10-15(13)19)16(20)17(21)18-12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8105 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.51741	SlogP: 3.1691	Reactive groups: 0

Topological Properties
Globularity: 0.0350368	Sterimol/B1: 2.20112	Sterimol/B2: 2.99816	Sterimol/B3: 3.72247
Sterimol/B4: 7.55832	Sterimol/L: 16.8881

Surface and Volume Properties
Accessible surface: 537.444	Positive charged surface: 363.947	Negative charged surface: 167.658	Volume: 285.75
Hydrophobic surface: 457.711	Hydrophilic surface: 79.733

Pharmacophoric Properties
Hydrogen bond donors: 1	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.