MMsINC Database Search


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MMsINC code: MMs01177680

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

o1cccc1CN(C(=O)CCc1cccnc1)CCCC

InChI:

InChI=1/C17H22N2O2/c1-2-3-11-19(14-16-7-5-12-21-16)17(20)9-8-15-6-4-10-18-13-15/h4-7,10,12-13H,2-3,8-9,11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1046 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -2.67394	SlogP: 3.70247	Reactive groups: 0

Topological Properties
Globularity: 0.0632075	Sterimol/B1: 2.51845	Sterimol/B2: 2.92936	Sterimol/B3: 3.70442
Sterimol/B4: 8.99147	Sterimol/L: 16.5444

Surface and Volume Properties
Accessible surface: 566.987	Positive charged surface: 377.293	Negative charged surface: 189.694	Volume: 298.625
Hydrophobic surface: 488.213	Hydrophilic surface: 78.774

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.