MMsINC Database Search


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MMsINC code: MMs00846987

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O=C(N1CCc2c(C1)cccc2)c1ccccc1C

InChI:

InChI=1/C17H17NO/c1-13-6-2-5-9-16(13)17(19)18-11-10-14-7-3-4-8-15(14)12-18/h2-9H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.555 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -3.85071	SlogP: 3.45989	Reactive groups: 0

Topological Properties
Globularity: 0.183429	Sterimol/B1: 2.28764	Sterimol/B2: 2.65281	Sterimol/B3: 5.34079
Sterimol/B4: 6.37254	Sterimol/L: 12.8888

Surface and Volume Properties
Accessible surface: 477.493	Positive charged surface: 290.841	Negative charged surface: 186.651	Volume: 261.875
Hydrophobic surface: 452.265	Hydrophilic surface: 25.228

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.