MMsINC Database Search


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MMsINC code: MMs00519868

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(NCc1cc(nc2c1cccc2)C)CCc1ccccc1

InChI:

InChI=1/C20H20N2O/c1-15-13-17(18-9-5-6-10-19(18)22-15)14-21-20(23)12-11-16-7-3-2-4-8-16/h2-10,13H,11-12,14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9727 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.14423	SlogP: 4.05859	Reactive groups: 0

Topological Properties
Globularity: 0.0653794	Sterimol/B1: 2.24395	Sterimol/B2: 2.55401	Sterimol/B3: 5.02907
Sterimol/B4: 8.39734	Sterimol/L: 16.9668

Surface and Volume Properties
Accessible surface: 598.311	Positive charged surface: 360.352	Negative charged surface: 233.775	Volume: 315.625
Hydrophobic surface: 533.103	Hydrophilic surface: 65.208

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.