MMsINC Database Search


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MMsINC code: MMs00852428

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)NCCn1c2c(cccc2)cc1

InChI:

InChI=1/C19H20N2O2/c1-23-17-8-6-15(7-9-17)14-19(22)20-11-13-21-12-10-16-4-2-3-5-18(16)21/h2-10,12H,11,13-14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8569 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.62111	SlogP: 3.27517	Reactive groups: 0

Topological Properties
Globularity: 0.0540219	Sterimol/B1: 2.82251	Sterimol/B2: 2.94425	Sterimol/B3: 4.65517
Sterimol/B4: 6.14669	Sterimol/L: 18.4245

Surface and Volume Properties
Accessible surface: 608.672	Positive charged surface: 396.224	Negative charged surface: 206.656	Volume: 312
Hydrophobic surface: 536.317	Hydrophilic surface: 72.355

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.