MMsINC Database Search


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MMsINC code: MMs00119879

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O(C)c1cc2c(c3c(nc2C)n(nc3C)-c2ccccc2)cc1OC

InChI:

InChI=1/C20H19N3O2/c1-12-15-10-17(24-3)18(25-4)11-16(15)19-13(2)22-23(20(19)21-12)14-8-6-5-7-9-14/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.812 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -5.96981	SlogP: 4.20774	Reactive groups: 0

Topological Properties
Globularity: 0.0223104	Sterimol/B1: 1.969	Sterimol/B2: 2.56594	Sterimol/B3: 2.93175
Sterimol/B4: 9.10016	Sterimol/L: 16.3728

Surface and Volume Properties
Accessible surface: 584.877	Positive charged surface: 390.131	Negative charged surface: 178.952	Volume: 324.875
Hydrophobic surface: 553.598	Hydrophilic surface: 31.279

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.