MMsINC Database Search


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MMsINC code: MMs00831703

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O1C(CN(CC1C)c1nc2c(ccc(OC)c2)c(c1)C)C

InChI:

InChI=1/C17H22N2O2/c1-11-7-17(19-9-12(2)21-13(3)10-19)18-16-8-14(20-4)5-6-15(11)16/h5-8,12-13H,9-10H2,1-4H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.989 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.68229	SlogP: 3.16542	Reactive groups: 0

Topological Properties
Globularity: 0.034029	Sterimol/B1: 2.11261	Sterimol/B2: 2.6507	Sterimol/B3: 3.53283
Sterimol/B4: 8.42969	Sterimol/L: 15.3471

Surface and Volume Properties
Accessible surface: 541.036	Positive charged surface: 393.659	Negative charged surface: 142.066	Volume: 289.125
Hydrophobic surface: 451.715	Hydrophilic surface: 89.321

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.