MMsINC Database Search


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MMsINC code: MMs00991641

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O=C(c1ccccc1C)c1n(ccc1)CC(=O)NCc1ccccc1

InChI:

InChI=1/C21H20N2O2/c1-16-8-5-6-11-18(16)21(25)19-12-7-13-23(19)15-20(24)22-14-17-9-3-2-4-10-17/h2-13H,14-15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7867 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.36223	SlogP: 3.87672	Reactive groups: 0

Topological Properties
Globularity: 0.0782598	Sterimol/B1: 2.2091	Sterimol/B2: 3.76445	Sterimol/B3: 5.971
Sterimol/B4: 6.65108	Sterimol/L: 17.552

Surface and Volume Properties
Accessible surface: 614.005	Positive charged surface: 357.616	Negative charged surface: 256.388	Volume: 336.5
Hydrophobic surface: 536.347	Hydrophilic surface: 77.658

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.