MMsINC Database Search


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MMsINC code: MMs01074369

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O(C)c1ccccc1CC(=O)N1CCc2c1cccc2

InChI:

InChI=1/C17H17NO2/c1-20-16-9-5-3-7-14(16)12-17(19)18-11-10-13-6-2-4-8-15(13)18/h2-9H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8427 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.5446	SlogP: 2.82694	Reactive groups: 0

Topological Properties
Globularity: 0.177387	Sterimol/B1: 2.27358	Sterimol/B2: 2.75629	Sterimol/B3: 5.89619
Sterimol/B4: 6.27235	Sterimol/L: 14.4494

Surface and Volume Properties
Accessible surface: 514.649	Positive charged surface: 342.564	Negative charged surface: 172.085	Volume: 266.25
Hydrophobic surface: 485.73	Hydrophilic surface: 28.919

Pharmacophoric Properties
Hydrogen bond donors: 0	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.