MMsINC Database Search


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MMsINC code: MMs00783417

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

o1c(ccc1C)C(=O)Nc1ccc(cc1)C(=O)N1CCCCC1

InChI:

InChI=1/C18H20N2O3/c1-13-5-10-16(23-13)17(21)19-15-8-6-14(7-9-15)18(22)20-11-3-2-4-12-20/h5-10H,2-4,11-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9774 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.21412	SlogP: 3.46642	Reactive groups: 0

Topological Properties
Globularity: 0.0262551	Sterimol/B1: 2.92387	Sterimol/B2: 3.4036	Sterimol/B3: 4.03499
Sterimol/B4: 4.83636	Sterimol/L: 18.8257

Surface and Volume Properties
Accessible surface: 573.693	Positive charged surface: 373.829	Negative charged surface: 199.863	Volume: 302.25
Hydrophobic surface: 488.358	Hydrophilic surface: 85.335

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.