MMsINC Database Search


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MMsINC code: MMs00780945

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

OC=1c2c(N(CCCC)C(=O)C=1C(=O)NC(C)C)cccc2

InChI:

InChI=1/C17H22N2O3/c1-4-5-10-19-13-9-7-6-8-12(13)15(20)14(17(19)22)16(21)18-11(2)3/h6-9,11,20H,4-5,10H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.268 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -3.66406	SlogP: 2.627	Reactive groups: 0

Topological Properties
Globularity: 0.0522203	Sterimol/B1: 2.10434	Sterimol/B2: 2.69767	Sterimol/B3: 3.91938
Sterimol/B4: 9.38452	Sterimol/L: 15.6683

Surface and Volume Properties
Accessible surface: 559.868	Positive charged surface: 365.612	Negative charged surface: 194.255	Volume: 298.875
Hydrophobic surface: 404.064	Hydrophilic surface: 155.804

Pharmacophoric Properties
Hydrogen bond donors: 2	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.