MMsINC Database Search


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MMsINC code: MMs02064511

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O=C1N2CCCc3cc(NC(=O)C4CCCC4)cc(C1)c23

InChI:

InChI=1/C17H20N2O2/c20-15-10-13-9-14(18-17(21)11-4-1-2-5-11)8-12-6-3-7-19(15)16(12)13/h8-9,11H,1-7,10H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2719 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.59188	SlogP: 2.65054	Reactive groups: 0

Topological Properties
Globularity: 0.0401572	Sterimol/B1: 2.56294	Sterimol/B2: 3.23943	Sterimol/B3: 3.85818
Sterimol/B4: 5.94761	Sterimol/L: 15.4793

Surface and Volume Properties
Accessible surface: 529.282	Positive charged surface: 391.277	Negative charged surface: 138.004	Volume: 277.5
Hydrophobic surface: 446.144	Hydrophilic surface: 83.138

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.