MMsINC Database Search


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MMsINC code: MMs01735053

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C(N1CCc2c1cccc2)c1cc(ncc1)C(C)(C)C

InChI:

InChI=1/C18H20N2O/c1-18(2,3)16-12-14(8-10-19-16)17(21)20-11-9-13-6-4-5-7-15(13)20/h4-8,10,12H,9,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.84 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.09331	SlogP: 3.58197	Reactive groups: 0

Topological Properties
Globularity: 0.0374627	Sterimol/B1: 2.21074	Sterimol/B2: 3.83159	Sterimol/B3: 4.86434
Sterimol/B4: 5.81938	Sterimol/L: 16.1188

Surface and Volume Properties
Accessible surface: 523.658	Positive charged surface: 355.246	Negative charged surface: 168.412	Volume: 288.125
Hydrophobic surface: 440.268	Hydrophilic surface: 83.39

Pharmacophoric Properties
Hydrogen bond donors: 0	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.