MMsINC Database Search


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MMsINC code: MMs02769320

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O1CCN(CC1)c1ccc(\N=C\c2ccccc2C)cc1

InChI:

InChI=1/C18H20N2O/c1-15-4-2-3-5-16(15)14-19-17-6-8-18(9-7-17)20-10-12-21-13-11-20/h2-9,14H,10-13H2,1H3/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.18 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -4.00243	SlogP: 3.58222	Reactive groups: 0

Topological Properties
Globularity: 0.0197964	Sterimol/B1: 2.38411	Sterimol/B2: 2.51104	Sterimol/B3: 3.28385
Sterimol/B4: 6.0012	Sterimol/L: 17.4373

Surface and Volume Properties
Accessible surface: 534.86	Positive charged surface: 372.611	Negative charged surface: 162.249	Volume: 291.5
Hydrophobic surface: 497.827	Hydrophilic surface: 37.033

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.