MMsINC Database Search


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MMsINC code: MMs01699291

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)NC2CCCCC2C)c1C

InChI:

InChI=1/C18H22N2O2/c1-12-8-6-7-11-15(12)19-18(21)16-13(2)22-20-17(16)14-9-4-3-5-10-14/h3-5,9-10,12,15H,6-8,11H2,1-2H3,(H,19,21)/t12-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6207 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -4.55884	SlogP: 3.95852	Reactive groups: 0

Topological Properties
Globularity: 0.0720387	Sterimol/B1: 2.38102	Sterimol/B2: 3.28474	Sterimol/B3: 3.5016
Sterimol/B4: 9.70558	Sterimol/L: 13.8346

Surface and Volume Properties
Accessible surface: 529.054	Positive charged surface: 316.298	Negative charged surface: 212.756	Volume: 302.125
Hydrophobic surface: 452.271	Hydrophilic surface: 76.783

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.