MMsINC Database Search


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MMsINC code: MMs01166038

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

o1cccc1CN(Cc1ccccc1)C(=O)CNCCOC

InChI:

InChI=1/C17H22N2O3/c1-21-11-9-18-12-17(20)19(14-16-8-5-10-22-16)13-15-6-3-2-4-7-15/h2-8,10,18H,9,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4351 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -2.85407	SlogP: 2.5772	Reactive groups: 0

Topological Properties
Globularity: 0.0822298	Sterimol/B1: 2.6099	Sterimol/B2: 4.66126	Sterimol/B3: 4.69513
Sterimol/B4: 8.43401	Sterimol/L: 15.7774

Surface and Volume Properties
Accessible surface: 587.412	Positive charged surface: 403.063	Negative charged surface: 184.349	Volume: 309.75
Hydrophobic surface: 523.712	Hydrophilic surface: 63.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.