MMsINC Database Search


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MMsINC code: MMs00609374

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

Oc1cc(N(CC)CC)ccc1\C=N\c1ccc(cc1)C

InChI:

InChI=1/C18H22N2O/c1-4-20(5-2)17-11-8-15(18(21)12-17)13-19-16-9-6-14(3)7-10-16/h6-13,21H,4-5H2,1-3H3/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9083 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -4.00342	SlogP: 4.29742	Reactive groups: 0

Topological Properties
Globularity: 0.0403866	Sterimol/B1: 2.09083	Sterimol/B2: 2.36155	Sterimol/B3: 4.54222
Sterimol/B4: 6.19142	Sterimol/L: 17.2378

Surface and Volume Properties
Accessible surface: 572.554	Positive charged surface: 381.03	Negative charged surface: 191.525	Volume: 300.875
Hydrophobic surface: 462.297	Hydrophilic surface: 110.257

Pharmacophoric Properties
Hydrogen bond donors: 1	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.