MMsINC Database Search


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MMsINC code: MMs01384967

Type: Neutral
Formula: C₁₇H₂₃NO

SMILES:

O=C(N1CCc2c1cccc2)CCC1CCCCC1

InChI:

InChI=1/C17H23NO/c19-17(11-10-14-6-2-1-3-7-14)18-13-12-15-8-4-5-9-16(15)18/h4-5,8-9,14H,1-3,6-7,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0483 kcal/mol

Physical Properties
Molecular Weight: 257.377 g/mol	logS: -4.86326	SlogP: 3.93617	Reactive groups: 0

Topological Properties
Globularity: 0.045977	Sterimol/B1: 2.45599	Sterimol/B2: 2.80318	Sterimol/B3: 3.51656
Sterimol/B4: 7.19401	Sterimol/L: 14.6935

Surface and Volume Properties
Accessible surface: 511.96	Positive charged surface: 370.059	Negative charged surface: 141.902	Volume: 273.25
Hydrophobic surface: 477.363	Hydrophilic surface: 34.597

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.