MMsINC Database Search


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MMsINC code: MMs02693693

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O1CCN(CC1)c1ccc(cc1)\C=N\c1cc(C)c(cc1)C

InChI:

InChI=1/C19H22N2O/c1-15-3-6-18(13-16(15)2)20-14-17-4-7-19(8-5-17)21-9-11-22-12-10-21/h3-8,13-14H,9-12H2,1-2H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.085 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -4.47635	SlogP: 3.89064	Reactive groups: 0

Topological Properties
Globularity: 0.0188477	Sterimol/B1: 2.50813	Sterimol/B2: 3.25568	Sterimol/B3: 3.34534
Sterimol/B4: 5.00274	Sterimol/L: 18.2441

Surface and Volume Properties
Accessible surface: 582.442	Positive charged surface: 403.421	Negative charged surface: 179.021	Volume: 307.5
Hydrophobic surface: 541.24	Hydrophilic surface: 41.202

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.