MMsINC Database Search


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MMsINC code: MMs00976078

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O1CC(N=C1c1n(ccc1)Cc1ccccc1OCC)CC

InChI:

InChI=1/C18H22N2O2/c1-3-15-13-22-18(19-15)16-9-7-11-20(16)12-14-8-5-6-10-17(14)21-4-2/h5-11,15H,3-4,12-13H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0094 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.17484	SlogP: 3.7569	Reactive groups: 0

Topological Properties
Globularity: 0.0745941	Sterimol/B1: 2.28908	Sterimol/B2: 4.68325	Sterimol/B3: 5.11744
Sterimol/B4: 5.94368	Sterimol/L: 16.1295

Surface and Volume Properties
Accessible surface: 552.65	Positive charged surface: 374.096	Negative charged surface: 178.553	Volume: 309.375
Hydrophobic surface: 465.369	Hydrophilic surface: 87.281

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

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.