MMsINC Database Search


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MMsINC code: MMs00098892

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O(CC)c1ccc(cc1)-c1cn2c(-c3n(CC2)ccc3)c1C

InChI:

InChI=1/C19H20N2O/c1-3-22-16-8-6-15(7-9-16)17-13-21-12-11-20-10-4-5-18(20)19(21)14(17)2/h4-10,13H,3,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9981 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -3.5366	SlogP: 4.87712	Reactive groups: 0

Topological Properties
Globularity: 0.0269732	Sterimol/B1: 3.14567	Sterimol/B2: 3.19385	Sterimol/B3: 4.09287
Sterimol/B4: 4.87624	Sterimol/L: 17.9879

Surface and Volume Properties
Accessible surface: 558.777	Positive charged surface: 360.16	Negative charged surface: 198.617	Volume: 304.5
Hydrophobic surface: 491.349	Hydrophilic surface: 67.428

Pharmacophoric Properties
Hydrogen bond donors: 0	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.