MMsINC Database Search


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MMsINC code: MMs00706022

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C(N)Cc1cc2c3c(n(c2cc1)CCCC)cccc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0172 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -4.77326	SlogP: 3.88877	Reactive groups: 0

Topological Properties
Globularity: 0.0768102	Sterimol/B1: 2.12939	Sterimol/B2: 2.2824	Sterimol/B3: 4.40357
Sterimol/B4: 9.43327	Sterimol/L: 15.0432

Surface and Volume Properties
Accessible surface: 544.645	Positive charged surface: 345.896	Negative charged surface: 187.096	Volume: 290.75
Hydrophobic surface: 418.559	Hydrophilic surface: 126.086

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.