MMsINC Database Search


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MMsINC code: MMs00651747

Type: Neutral
Formula: C₂₀H₁₉NO

SMILES:

O=C(Nc1ccccc1CC)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C20H19NO/c1-2-15-8-4-6-13-19(15)21-20(22)14-17-11-7-10-16-9-3-5-12-18(16)17/h3-13H,2,14H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2272 kcal/mol

Physical Properties
Molecular Weight: 289.378 g/mol	logS: -5.96991	SlogP: 4.58334	Reactive groups: 0

Topological Properties
Globularity: 0.132364	Sterimol/B1: 2.47668	Sterimol/B2: 3.00754	Sterimol/B3: 5.78187
Sterimol/B4: 6.15673	Sterimol/L: 14.7887

Surface and Volume Properties
Accessible surface: 545.107	Positive charged surface: 320.599	Negative charged surface: 217.535	Volume: 302
Hydrophobic surface: 502.046	Hydrophilic surface: 43.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.