MMsINC Database Search


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MMsINC code: MMs02898981

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O(CCCCC)c1ccc(cc1)-c1ccc(cc1)C(N)=N

InChI:

InChI=1/C18H22N2O/c1-2-3-4-13-21-17-11-9-15(10-12-17)14-5-7-16(8-6-14)18(19)20/h5-12H,2-4,13H2,1H3,(H3,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2411 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -5.87394	SlogP: 4.20667	Reactive groups: 0

Topological Properties
Globularity: 0.0064483	Sterimol/B1: 2.37518	Sterimol/B2: 2.37848	Sterimol/B3: 2.92901
Sterimol/B4: 5.68901	Sterimol/L: 21.0508

Surface and Volume Properties
Accessible surface: 578.696	Positive charged surface: 355.062	Negative charged surface: 212.563	Volume: 300.5
Hydrophobic surface: 436.741	Hydrophilic surface: 141.955

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02898982
PUBCHEM-ZINC02547517