MMsINC Database Search


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MMsINC code: MMs00083828

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O1CCN(CC1)c1ccc(NCc2ccccc2OC)cc1

InChI:

InChI=1/C18H22N2O2/c1-21-18-5-3-2-4-15(18)14-19-16-6-8-17(9-7-16)20-10-12-22-13-11-20/h2-9,19H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.422 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.21851	SlogP: 3.4103	Reactive groups: 0

Topological Properties
Globularity: 0.0668357	Sterimol/B1: 2.41975	Sterimol/B2: 3.74628	Sterimol/B3: 3.94242
Sterimol/B4: 7.33127	Sterimol/L: 17.3762

Surface and Volume Properties
Accessible surface: 572.872	Positive charged surface: 427.47	Negative charged surface: 145.402	Volume: 303.875
Hydrophobic surface: 528.125	Hydrophilic surface: 44.747

Pharmacophoric Properties
Hydrogen bond donors: 1	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.