MMsINC Database Search


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MMsINC code: MMs01892123

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O1c2c(OCC1CN1CCN(CC1)CC)cccc2

InChI:

InChI=1/C15H22N2O2/c1-2-16-7-9-17(10-8-16)11-13-12-18-14-5-3-4-6-15(14)19-13/h3-6,13H,2,7-12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2651 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -1.90631	SlogP: 1.4639	Reactive groups: 0

Topological Properties
Globularity: 0.0885866	Sterimol/B1: 2.14708	Sterimol/B2: 3.38632	Sterimol/B3: 4.70244
Sterimol/B4: 5.66261	Sterimol/L: 15.6381

Surface and Volume Properties
Accessible surface: 517.876	Positive charged surface: 402.428	Negative charged surface: 115.449	Volume: 269
Hydrophobic surface: 479.17	Hydrophilic surface: 38.706

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs01892124
IBS-ZINC04764808