MMsINC Database Search


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MMsINC code: MMs00764077

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O=C(C(=O)NC1CCCCCC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H20N2O2/c20-16(14-11-18-15-10-6-5-9-13(14)15)17(21)19-12-7-3-1-2-4-8-12/h5-6,9-12,18H,1-4,7-8H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3038 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -4.13862	SlogP: 3.1896	Reactive groups: 0

Topological Properties
Globularity: 0.0371331	Sterimol/B1: 2.40658	Sterimol/B2: 3.11592	Sterimol/B3: 3.76878
Sterimol/B4: 5.62602	Sterimol/L: 17.2302

Surface and Volume Properties
Accessible surface: 527.347	Positive charged surface: 333.232	Negative charged surface: 188.272	Volume: 283.125
Hydrophobic surface: 416.99	Hydrophilic surface: 110.357

Pharmacophoric Properties
Hydrogen bond donors: 2	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.