MMsINC Database Search


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MMsINC code: MMs00700885

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)CCC

InChI:

InChI=1/C18H20N2O/c1-3-7-18(21)19-13-10-11-17-15(12-13)14-8-5-6-9-16(14)20(17)4-2/h5-6,8-12H,3-4,7H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.186 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -4.66912	SlogP: 4.8194	Reactive groups: 0

Topological Properties
Globularity: 0.0224907	Sterimol/B1: 2.82557	Sterimol/B2: 2.87229	Sterimol/B3: 5.4174
Sterimol/B4: 5.4866	Sterimol/L: 16.0407

Surface and Volume Properties
Accessible surface: 547.233	Positive charged surface: 349.954	Negative charged surface: 186.386	Volume: 290.5
Hydrophobic surface: 458.776	Hydrophilic surface: 88.457

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.