MMsINC Database Search


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MMsINC code: MMs02356851

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O(C)c1cc2c(cc1OC)CCN=C2Cc1ccccc1

InChI:

InChI=1/C18H19NO2/c1-20-17-11-14-8-9-19-16(15(14)12-18(17)21-2)10-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.798 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.89856	SlogP: 3.29164	Reactive groups: 0

Topological Properties
Globularity: 0.0668071	Sterimol/B1: 3.6008	Sterimol/B2: 3.62602	Sterimol/B3: 3.80327
Sterimol/B4: 7.06766	Sterimol/L: 16.3702

Surface and Volume Properties
Accessible surface: 545.886	Positive charged surface: 416.826	Negative charged surface: 129.06	Volume: 286.625
Hydrophobic surface: 523.697	Hydrophilic surface: 22.189

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.